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The title compound, C33H25N·0.25C6H14, was synthesized via the Ullmann reaction. The dihedral angles between the planes of the phen­yl rings of the diphenyl­amine group and the plane of the central benzene ring are 109.2 (3) and 114.1 (8)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805011177/hg6166sup1.cif
Contains datablocks DS, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805011177/hg6166Isup2.hkl
Contains datablock I

CCDC reference: 272002

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • Disorder in solvent or counterion
  • R factor = 0.069
  • wR factor = 0.243
  • Data-to-parameter ratio = 13.8

checkCIF/PLATON results

No syntax errors found



Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.625 Test value = 0.525 DIFMX02_ALERT_1_C The minimum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.84 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.62 e/A   3 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C34' PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 25.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

[4-(2,2-Diphenyl-vinyl)-phenyl]-diphenyl- amine. n-hexane(1/0.25) top
Crystal data top
C33H25N·0.25C6H14F(000) = 946
Mr = 445.07Dx = 1.081 Mg m3
Monoclinic, P21/cMelting point: 408 K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 13.228 (9) ÅCell parameters from 1010 reflections
b = 19.640 (14) Åθ = 2.8–22.2°
c = 11.524 (8) ŵ = 0.06 mm1
β = 114.024 (11)°T = 293 K
V = 2735 (3) Å3Plate, colorless
Z = 40.40 × 0.30 × 0.14 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
2755 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.041
Graphite monochromatorθmax = 25.0°, θmin = 2.0°
φ and ω scansh = 1510
13043 measured reflectionsk = 2023
4814 independent reflectionsl = 813
Refinement top
Refinement on F246 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.069 w = 1/[σ2(Fo2) + (0.1362P)2 + 0.210P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.243(Δ/σ)max < 0.001
S = 1.09Δρmax = 0.63 e Å3
4814 reflectionsΔρmin = 0.22 e Å3
349 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only

used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
N10.8287 (2)0.33317 (14)0.0977 (2)0.0554 (7)
C11.1775 (2)0.38870 (16)0.5088 (3)0.0481 (8)
C21.1087 (2)0.42249 (16)0.4042 (3)0.0500 (8)
H21.10590.46930.41410.060*
C31.0375 (2)0.39653 (15)0.2767 (3)0.0471 (7)
C40.9931 (3)0.33042 (16)0.2518 (3)0.0501 (8)
H41.00990.29980.31870.060*
C50.9251 (2)0.30978 (16)0.1304 (3)0.0496 (8)
H50.89750.26560.11640.060*
C60.8976 (2)0.35513 (16)0.0280 (3)0.0477 (7)
C70.9389 (3)0.42079 (16)0.0522 (3)0.0541 (8)
H70.92040.45180.01430.065*
C81.0071 (3)0.44088 (16)0.1737 (3)0.0531 (8)
H81.03360.48530.18730.064*
C90.7332 (3)0.29331 (17)0.1190 (3)0.0528 (8)
C100.6676 (3)0.3078 (2)0.0541 (3)0.0674 (10)
H100.68690.34370.00350.081*
C110.5749 (3)0.2702 (3)0.0733 (4)0.0874 (13)
H110.53310.28010.02720.105*
C120.5435 (3)0.2183 (3)0.1595 (4)0.0977 (16)
H120.47960.19350.17410.117*
C130.6076 (4)0.2033 (2)0.2242 (4)0.0941 (14)
H130.58660.16800.28300.113*
C140.7032 (3)0.2397 (2)0.2038 (3)0.0708 (10)
H140.74680.22810.24690.085*
C150.8587 (3)0.34941 (16)0.1999 (3)0.0500 (8)
C160.7785 (3)0.36122 (17)0.3222 (3)0.0607 (9)
H160.70380.35870.33820.073*
C170.8104 (4)0.37679 (18)0.4200 (3)0.0698 (11)
H170.75640.38460.50120.084*
C180.9200 (4)0.38094 (18)0.3994 (4)0.0721 (11)
H180.94030.39120.46580.087*
C190.9997 (3)0.36960 (17)0.2781 (4)0.0669 (10)
H191.07430.37290.26260.080*
C200.9697 (3)0.35348 (16)0.1802 (3)0.0560 (8)
H201.02440.34520.09960.067*
C211.2064 (2)0.31454 (16)0.5091 (3)0.0475 (8)
C221.2591 (3)0.29182 (19)0.4340 (3)0.0613 (9)
H221.27550.32260.38290.074*
C231.2876 (3)0.2242 (2)0.4340 (4)0.0718 (11)
H231.32160.20970.38200.086*
C241.2654 (3)0.1782 (2)0.5114 (4)0.0742 (11)
H241.28520.13270.51230.089*
C251.2141 (3)0.20020 (19)0.5869 (3)0.0692 (10)
H251.19900.16940.63910.083*
C261.1844 (3)0.26797 (18)0.5860 (3)0.0562 (8)
H261.14940.28220.63730.067*
C271.2363 (2)0.42682 (16)0.6305 (3)0.0502 (8)
C281.3397 (3)0.4054 (2)0.7173 (3)0.0666 (10)
H281.37200.36660.70070.080*
C291.3950 (3)0.4418 (2)0.8290 (4)0.0887 (13)
H291.46520.42800.88490.106*
C301.3471 (4)0.4984 (2)0.8584 (4)0.0880 (13)
H301.38360.52180.93420.106*
C311.2449 (3)0.5189 (2)0.7735 (4)0.0763 (11)
H311.21230.55730.79110.092*
C321.1897 (3)0.48355 (18)0.6624 (3)0.0600 (9)
H321.11950.49790.60710.072*
C330.6589 (9)0.5116 (7)0.7954 (7)0.066 (3)0.368 (9)
H33A0.61080.53430.82670.099*0.368 (9)
H33B0.73370.52640.84280.099*0.368 (9)
H33C0.65430.46330.80490.099*0.368 (9)
C340.6242 (8)0.5287 (6)0.6561 (7)0.091 (4)0.368 (9)
H34A0.61310.57740.64470.110*0.368 (9)
H34B0.68340.51620.63110.110*0.368 (9)
C350.5197 (9)0.4929 (6)0.5706 (4)0.099 (5)0.368 (9)
H35A0.46110.50560.59650.119*0.368 (9)
H35B0.53120.44420.58380.119*0.368 (9)
C33'0.6904 (17)0.519 (2)0.7762 (16)0.063 (8)0.132 (9)
H33D0.69180.50330.85570.094*0.132 (9)
H33E0.72500.56300.78770.094*0.132 (9)
H33F0.72970.48740.74610.094*0.132 (9)
C34'0.5706 (15)0.5245 (15)0.6791 (10)0.063 (8)0.132 (9)
H34C0.54440.57070.67810.075*0.132 (9)
H34D0.52450.49430.70340.075*0.132 (9)
C35'0.5609 (6)0.505 (2)0.5457 (13)0.098 (14)0.132 (9)
H35C0.60230.46390.55040.117*0.132 (9)
H35D0.59270.54130.51340.117*0.132 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
N10.0583 (16)0.0679 (19)0.0379 (14)0.0170 (13)0.0176 (12)0.0042 (12)
C10.0455 (16)0.057 (2)0.0447 (17)0.0085 (14)0.0209 (14)0.0028 (14)
C20.0600 (19)0.0432 (18)0.0449 (17)0.0074 (15)0.0195 (15)0.0052 (14)
C30.0493 (17)0.0452 (18)0.0448 (17)0.0024 (14)0.0172 (13)0.0013 (14)
C40.0550 (18)0.0486 (19)0.0405 (16)0.0047 (15)0.0130 (14)0.0041 (13)
C50.0514 (17)0.0437 (18)0.0503 (18)0.0073 (14)0.0170 (14)0.0023 (14)
C60.0494 (17)0.0516 (19)0.0426 (17)0.0020 (15)0.0193 (14)0.0010 (14)
C70.069 (2)0.0465 (19)0.0431 (17)0.0045 (16)0.0192 (15)0.0062 (14)
C80.067 (2)0.0412 (18)0.0469 (18)0.0084 (15)0.0194 (15)0.0007 (14)
C90.0523 (18)0.063 (2)0.0407 (16)0.0063 (16)0.0168 (14)0.0009 (15)
C100.053 (2)0.088 (3)0.058 (2)0.0023 (19)0.0189 (17)0.0050 (18)
C110.053 (2)0.134 (4)0.073 (3)0.009 (2)0.025 (2)0.004 (3)
C120.064 (3)0.146 (5)0.079 (3)0.040 (3)0.024 (2)0.000 (3)
C130.098 (3)0.105 (4)0.066 (3)0.047 (3)0.019 (2)0.017 (2)
C140.080 (3)0.077 (3)0.058 (2)0.026 (2)0.0306 (18)0.0149 (18)
C150.061 (2)0.0463 (19)0.0432 (17)0.0028 (15)0.0217 (15)0.0028 (13)
C160.068 (2)0.063 (2)0.0484 (19)0.0013 (18)0.0213 (17)0.0024 (16)
C170.101 (3)0.062 (2)0.0455 (19)0.007 (2)0.0291 (19)0.0084 (16)
C180.112 (3)0.053 (2)0.075 (3)0.001 (2)0.063 (3)0.0037 (18)
C190.083 (2)0.052 (2)0.084 (3)0.0028 (19)0.052 (2)0.0044 (19)
C200.062 (2)0.052 (2)0.0541 (19)0.0007 (16)0.0238 (16)0.0003 (15)
C210.0418 (16)0.055 (2)0.0401 (16)0.0016 (14)0.0114 (13)0.0032 (14)
C220.056 (2)0.072 (3)0.062 (2)0.0015 (17)0.0291 (17)0.0002 (17)
C230.058 (2)0.085 (3)0.073 (2)0.010 (2)0.0262 (19)0.010 (2)
C240.074 (2)0.060 (2)0.074 (3)0.0120 (19)0.015 (2)0.005 (2)
C250.084 (3)0.060 (2)0.059 (2)0.0032 (19)0.023 (2)0.0036 (17)
C260.062 (2)0.057 (2)0.0481 (18)0.0036 (17)0.0217 (16)0.0017 (15)
C270.0491 (18)0.054 (2)0.0431 (16)0.0107 (15)0.0148 (14)0.0004 (14)
C280.060 (2)0.067 (2)0.061 (2)0.0097 (18)0.0133 (17)0.0084 (18)
C290.071 (3)0.096 (3)0.067 (2)0.017 (2)0.005 (2)0.011 (2)
C300.091 (3)0.086 (3)0.065 (2)0.018 (3)0.009 (2)0.027 (2)
C310.086 (3)0.075 (3)0.066 (2)0.014 (2)0.029 (2)0.0217 (19)
C320.061 (2)0.064 (2)0.0494 (19)0.0084 (17)0.0173 (16)0.0093 (16)
C330.077 (6)0.058 (6)0.078 (6)0.015 (5)0.046 (5)0.023 (5)
C340.081 (7)0.055 (6)0.145 (9)0.001 (5)0.054 (6)0.005 (6)
C350.104 (8)0.084 (8)0.134 (9)0.004 (6)0.073 (7)0.031 (6)
C33'0.062 (9)0.059 (9)0.078 (10)0.003 (6)0.039 (7)0.008 (6)
C34'0.062 (9)0.059 (9)0.078 (10)0.003 (6)0.039 (7)0.008 (6)
C35'0.097 (16)0.097 (16)0.102 (16)0.002 (10)0.044 (10)0.015 (9)
Geometric parameters (Å, º) top
N1—C91.421 (4)C21—C221.388 (4)
N1—C151.422 (4)C22—C231.379 (5)
N1—C61.428 (4)C22—H220.9300
C1—C21.352 (4)C23—C241.383 (5)
C1—C271.499 (4)C23—H230.9300
C1—C211.505 (5)C24—C251.374 (5)
C2—C31.476 (4)C24—H240.9300
C2—H20.9300C25—C261.386 (5)
C3—C81.393 (4)C25—H250.9300
C3—C41.406 (4)C26—H260.9300
C4—C51.381 (4)C27—C281.391 (4)
C4—H40.9300C27—C321.393 (5)
C5—C61.403 (4)C28—C291.392 (5)
C5—H50.9300C28—H280.9300
C6—C71.384 (4)C29—C301.388 (6)
C7—C81.379 (4)C29—H290.9300
C7—H70.9300C30—C311.367 (6)
C8—H80.9300C30—H300.9300
C9—C141.380 (5)C31—C321.377 (5)
C9—C101.386 (5)C31—H310.9300
C10—C111.370 (5)C32—H320.9300
C10—H100.9300C33—C341.517 (8)
C11—C121.364 (6)C33—H33A0.9600
C11—H110.9300C33—H33B0.9600
C12—C131.370 (6)C33—H33C0.9600
C12—H120.9300C34—C351.506 (9)
C13—C141.386 (5)C34—H34A0.9700
C13—H130.9300C34—H34B0.9700
C14—H140.9300C35—C35i1.518 (9)
C15—C201.394 (5)C35—H35A0.9700
C15—C161.396 (4)C35—H35B0.9700
C16—C171.389 (5)C33'—C34'1.527 (10)
C16—H160.9300C33'—H33D0.9600
C17—C181.372 (6)C33'—H33E0.9600
C17—H170.9300C33'—H33F0.9600
C18—C191.384 (5)C34'—C35'1.537 (10)
C18—H180.9300C34'—H34C0.9700
C19—C201.378 (5)C34'—H34D0.9700
C19—H190.9300C35'—C35'i1.539 (10)
C20—H200.9300C35'—H35C0.9700
C21—C261.384 (4)C35'—H35D0.9700
C9—N1—C15120.6 (2)C22—C21—C1120.1 (3)
C9—N1—C6119.8 (2)C23—C22—C21121.0 (3)
C15—N1—C6119.6 (3)C23—C22—H22119.5
C2—C1—C27119.6 (3)C21—C22—H22119.5
C2—C1—C21123.7 (3)C22—C23—C24120.0 (4)
C27—C1—C21116.5 (2)C22—C23—H23120.0
C1—C2—C3130.0 (3)C24—C23—H23120.0
C1—C2—H2115.0C25—C24—C23119.4 (4)
C3—C2—H2115.0C25—C24—H24120.3
C8—C3—C4116.9 (3)C23—C24—H24120.3
C8—C3—C2118.5 (3)C24—C25—C26120.6 (4)
C4—C3—C2124.5 (3)C24—C25—H25119.7
C5—C4—C3121.6 (3)C26—C25—H25119.7
C5—C4—H4119.2C21—C26—C25120.5 (3)
C3—C4—H4119.2C21—C26—H26119.8
C4—C5—C6120.3 (3)C25—C26—H26119.8
C4—C5—H5119.8C28—C27—C32117.6 (3)
C6—C5—H5119.8C28—C27—C1120.3 (3)
C7—C6—C5118.4 (3)C32—C27—C1122.0 (3)
C7—C6—N1121.5 (3)C27—C28—C29120.1 (4)
C5—C6—N1120.1 (3)C27—C28—H28120.0
C8—C7—C6120.8 (3)C29—C28—H28120.0
C8—C7—H7119.6C30—C29—C28121.2 (4)
C6—C7—H7119.6C30—C29—H29119.4
C7—C8—C3121.9 (3)C28—C29—H29119.4
C7—C8—H8119.0C31—C30—C29118.5 (3)
C3—C8—H8119.0C31—C30—H30120.7
C14—C9—C10118.4 (3)C29—C30—H30120.7
C14—C9—N1121.5 (3)C30—C31—C32120.8 (4)
C10—C9—N1120.1 (3)C30—C31—H31119.6
C11—C10—C9121.2 (4)C32—C31—H31119.6
C11—C10—H10119.4C31—C32—C27121.6 (3)
C9—C10—H10119.4C31—C32—H32119.2
C12—C11—C10120.5 (4)C27—C32—H32119.2
C12—C11—H11119.8C35—C34—C33113.1 (7)
C10—C11—H11119.8C35—C34—H34A109.0
C11—C12—C13119.0 (4)C33—C34—H34A109.0
C11—C12—H12120.5C35—C34—H34B109.0
C13—C12—H12120.5C33—C34—H34B109.0
C12—C13—C14121.3 (4)H34A—C34—H34B107.8
C12—C13—H13119.3C34—C35—C35i116.0 (9)
C14—C13—H13119.3C34—C35—H35A108.3
C9—C14—C13119.6 (4)C35i—C35—H35A108.3
C9—C14—H14120.2C34—C35—H35B108.3
C13—C14—H14120.2C35i—C35—H35B108.3
C20—C15—C16118.2 (3)H35A—C35—H35B107.4
C20—C15—N1120.5 (3)C34'—C33'—H33D109.5
C16—C15—N1121.3 (3)C34'—C33'—H33E109.5
C17—C16—C15119.9 (3)H33D—C33'—H33E109.5
C17—C16—H16120.0C34'—C33'—H33F109.5
C15—C16—H16120.0H33D—C33'—H33F109.5
C18—C17—C16121.4 (3)H33E—C33'—H33F109.5
C18—C17—H17119.3C33'—C34'—C35'110.8 (10)
C16—C17—H17119.3C33'—C34'—H34C109.5
C17—C18—C19118.9 (3)C35'—C34'—H34C109.5
C17—C18—H18120.6C33'—C34'—H34D109.5
C19—C18—H18120.6C35'—C34'—H34D109.5
C20—C19—C18120.6 (4)H34C—C34'—H34D108.1
C20—C19—H19119.7C34'—C35'—C35'i110.8 (10)
C18—C19—H19119.7C34'—C35'—H35C109.5
C19—C20—C15121.1 (3)C35'i—C35'—H35C109.5
C19—C20—H20119.5C34'—C35'—H35D109.5
C15—C20—H20119.5C35'i—C35'—H35D109.5
C26—C21—C22118.5 (3)H35C—C35'—H35D108.1
C26—C21—C1121.5 (3)
C27—C1—C2—C3176.2 (3)C20—C15—C16—C170.2 (5)
C21—C1—C2—C38.5 (5)N1—C15—C16—C17179.8 (3)
C1—C2—C3—C8156.1 (3)C15—C16—C17—C180.0 (5)
C1—C2—C3—C427.1 (5)C16—C17—C18—C190.3 (5)
C8—C3—C4—C51.8 (5)C17—C18—C19—C200.9 (5)
C2—C3—C4—C5178.7 (3)C18—C19—C20—C151.2 (5)
C3—C4—C5—C60.7 (5)C16—C15—C20—C190.9 (5)
C4—C5—C6—C70.8 (5)N1—C15—C20—C19179.6 (3)
C4—C5—C6—N1179.0 (3)C2—C1—C21—C26120.9 (3)
C9—N1—C6—C7136.8 (3)C27—C1—C21—C2663.7 (4)
C15—N1—C6—C745.4 (4)C2—C1—C21—C2261.0 (4)
C9—N1—C6—C543.4 (4)C27—C1—C21—C22114.4 (3)
C15—N1—C6—C5134.4 (3)C26—C21—C22—C231.0 (5)
C5—C6—C7—C81.1 (5)C1—C21—C22—C23179.2 (3)
N1—C6—C7—C8178.7 (3)C21—C22—C23—C241.2 (5)
C6—C7—C8—C30.1 (5)C22—C23—C24—C250.7 (5)
C4—C3—C8—C71.6 (5)C23—C24—C25—C260.0 (5)
C2—C3—C8—C7178.6 (3)C22—C21—C26—C250.3 (4)
C15—N1—C9—C1437.4 (5)C1—C21—C26—C25178.5 (3)
C6—N1—C9—C14140.4 (3)C24—C25—C26—C210.2 (5)
C15—N1—C9—C10142.6 (3)C2—C1—C27—C28149.7 (3)
C6—N1—C9—C1039.7 (5)C21—C1—C27—C2825.9 (4)
C14—C9—C10—C110.2 (5)C2—C1—C27—C3231.5 (4)
N1—C9—C10—C11179.8 (3)C21—C1—C27—C32152.9 (3)
C9—C10—C11—C121.6 (6)C32—C27—C28—C292.5 (5)
C10—C11—C12—C131.6 (7)C1—C27—C28—C29178.6 (3)
C11—C12—C13—C140.0 (7)C27—C28—C29—C302.4 (6)
C10—C9—C14—C131.7 (6)C28—C29—C30—C311.7 (7)
N1—C9—C14—C13178.2 (4)C29—C30—C31—C321.3 (6)
C12—C13—C14—C91.7 (7)C30—C31—C32—C271.6 (6)
C9—N1—C15—C20144.7 (3)C28—C27—C32—C312.2 (5)
C6—N1—C15—C2033.0 (4)C1—C27—C32—C31179.0 (3)
C9—N1—C15—C1634.8 (4)C33—C34—C35—C35i179.6 (15)
C6—N1—C15—C16147.4 (3)C33'—C34'—C35'—C35'i167 (4)
Symmetry code: (i) x+1, y+1, z+1.
 

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