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The crystal structure of
n-decane, C
10H
22, has been determined at 150 (2) K following
in situ crystal growth from the liquid. In space group
P, the molecule is sited on a crystallographic centre of symmetry, and has a fully extended conformation.
Supporting information
CCDC reference: 180807
Key indicators
- Single-crystal X-ray study
- T = 150 K
- Mean (C-C) = 0.002 Å
- R factor = 0.054
- wR factor = 0.181
- Data-to-parameter ratio = 12.5
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Data collection: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL SCALEPACK and DENZO (Otwinowski & Minor, 1997); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Sheldrick, 1993) and CAMERON (Watkin et al., 1996); software used to prepare material for publication: SHELXL97.
Crystal data top
C10H22 | F(000) = 82 |
Mr = 142.28 | Dx = 0.931 Mg m−3 |
Triclinic, P1 | Melting point: 243 K |
a = 4.1741 (4) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 4.7239 (6) Å | Cell parameters from 3994 reflections |
c = 13.5066 (15) Å | θ = 1.0–27.5° |
α = 85.974 (1)° | µ = 0.05 mm−1 |
β = 81.463 (7)° | T = 150 K |
γ = 74.652 (6)° | Cylinder, colourless |
V = 253.85 (5) Å3 | 0.15 mm (radius) |
Z = 1 | |
Data collection top
Nonius KappaCCD diffractometer | 865 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.069 |
Graphite monochromator | θmax = 27.4°, θmin = 4.6° |
Thin–slice ω and φ scans | h = −4→5 |
2851 measured reflections | k = −6→6 |
1122 independent reflections | l = −15→17 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.054 | Hydrogen site location: difference Fourier map |
wR(F2) = 0.181 | All H-atom parameters refined |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0856P)2 + 0.0416P] where P = (Fo2 + 2Fc2)/3 |
1122 reflections | (Δ/σ)max < 0.001 |
90 parameters | Δρmax = 0.22 e Å−3 |
0 restraints | Δρmin = −0.18 e Å−3 |
Special details top
Experimental. Crystal grown in situ in 0.3 mm glass capillary at 241.5 K |
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 | x | y | z | Uiso*/Ueq | |
C1 | 0.8145 (4) | 0.2469 (3) | 0.90220 (10) | 0.0378 (5) | |
H1A | 1.032 (5) | 0.112 (4) | 0.8816 (13) | 0.047 (4)* | |
H1B | 0.659 (4) | 0.132 (4) | 0.9203 (13) | 0.048 (4)* | |
H1C | 0.822 (5) | 0.348 (4) | 0.9652 (15) | 0.058 (5)* | |
C2 | 0.7018 (3) | 0.4660 (3) | 0.81807 (9) | 0.0314 (4) | |
H2A | 0.865 (4) | 0.588 (3) | 0.8014 (11) | 0.041 (4)* | |
H2B | 0.485 (4) | 0.594 (3) | 0.8401 (11) | 0.039 (4)* | |
C3 | 0.6817 (3) | 0.3198 (2) | 0.72290 (8) | 0.0269 (4) | |
H3A | 0.899 (4) | 0.184 (3) | 0.7009 (11) | 0.032 (3)* | |
H3B | 0.523 (4) | 0.199 (3) | 0.7389 (11) | 0.031 (3)* | |
C4 | 0.5746 (3) | 0.5375 (2) | 0.63783 (8) | 0.0269 (4) | |
H4A | 0.737 (4) | 0.654 (3) | 0.6228 (11) | 0.035 (4)* | |
H4B | 0.358 (4) | 0.671 (3) | 0.6601 (11) | 0.032 (3)* | |
C5 | 0.5523 (3) | 0.3915 (2) | 0.54273 (8) | 0.0265 (4) | |
H5A | 0.767 (4) | 0.255 (3) | 0.5210 (11) | 0.031 (3)* | |
H5B | 0.390 (4) | 0.270 (3) | 0.5587 (12) | 0.036 (4)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.0419 (8) | 0.0452 (9) | 0.0268 (7) | −0.0105 (7) | −0.0103 (5) | 0.0040 (5) |
C2 | 0.0360 (7) | 0.0327 (7) | 0.0253 (6) | −0.0069 (5) | −0.0073 (5) | −0.0004 (5) |
C3 | 0.0296 (7) | 0.0270 (7) | 0.0234 (7) | −0.0060 (5) | −0.0050 (5) | 0.0012 (5) |
C4 | 0.0304 (7) | 0.0263 (7) | 0.0236 (7) | −0.0058 (5) | −0.0056 (5) | 0.0010 (5) |
C5 | 0.0301 (7) | 0.0259 (7) | 0.0228 (7) | −0.0058 (5) | −0.0053 (5) | 0.0011 (5) |
Geometric parameters (Å, º) top
C1—C2 | 1.5232 (18) | C3—H3A | 0.979 (16) |
C1—H1A | 0.976 (18) | C3—H3B | 0.974 (15) |
C1—H1B | 0.946 (18) | C4—C5 | 1.5257 (15) |
C1—H1C | 1.01 (2) | C4—H4A | 0.972 (15) |
C2—C3 | 1.5242 (15) | C4—H4B | 0.976 (16) |
C2—H2A | 0.994 (16) | C5—C5i | 1.523 (2) |
C2—H2B | 0.963 (16) | C5—H5A | 0.974 (16) |
C3—C4 | 1.5233 (16) | C5—H5B | 0.988 (16) |
| | | |
C2—C1—H1A | 111.5 (10) | C4—C3—H3B | 109.3 (9) |
C2—C1—H1B | 110.0 (10) | C2—C3—H3B | 108.4 (9) |
H1A—C1—H1B | 107.2 (16) | H3A—C3—H3B | 106.1 (13) |
C2—C1—H1C | 112.0 (10) | C3—C4—C5 | 113.56 (9) |
H1A—C1—H1C | 110.0 (15) | C3—C4—H4A | 107.9 (9) |
H1B—C1—H1C | 105.9 (14) | C5—C4—H4A | 109.1 (9) |
C1—C2—C3 | 113.19 (11) | C3—C4—H4B | 109.4 (9) |
C1—C2—H2A | 108.7 (9) | C5—C4—H4B | 109.2 (9) |
C3—C2—H2A | 108.1 (9) | H4A—C4—H4B | 107.5 (13) |
C1—C2—H2B | 109.7 (9) | C5i—C5—C4 | 113.69 (11) |
C3—C2—H2B | 108.8 (9) | C5i—C5—H5A | 109.7 (9) |
H2A—C2—H2B | 108.3 (13) | C4—C5—H5A | 109.6 (9) |
C4—C3—C2 | 113.50 (10) | C5i—C5—H5B | 109.2 (9) |
C4—C3—H3A | 109.7 (9) | C4—C5—H5B | 108.8 (9) |
C2—C3—H3A | 109.6 (8) | H5A—C5—H5B | 105.5 (13) |
| | | |
C1—C2—C3—C4 | −179.04 (11) | C3—C4—C5—C5i | −179.59 (12) |
C2—C3—C4—C5 | −179.63 (9) | | |
Symmetry code: (i) −x+1, −y+1, −z+1. |
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