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The crystal structure of n-decane, C10H22, has been determined at 150 (2) K following in situ crystal growth from the liquid. In space group P\overline 1, the mol­ecule is sited on a crystallographic centre of symmetry, and has a fully extended conformation.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802001332/cf6142sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802001332/cf6142Isup2.hkl
Contains datablock I

CCDC reference: 180807

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](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








Computing details top

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.

n-decane top
Crystal data top
C10H22F(000) = 82
Mr = 142.28Dx = 0.931 Mg m3
Triclinic, P1Melting point: 243 K
a = 4.1741 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 4.7239 (6) ÅCell parameters from 3994 reflections
c = 13.5066 (15) Åθ = 1.0–27.5°
α = 85.974 (1)°µ = 0.05 mm1
β = 81.463 (7)°T = 150 K
γ = 74.652 (6)°Cylinder, colourless
V = 253.85 (5) Å30.15 mm (radius)
Z = 1
Data collection top
Nonius KappaCCD
diffractometer
865 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.069
Graphite monochromatorθmax = 27.4°, θmin = 4.6°
Thin–slice ω and φ scansh = 45
2851 measured reflectionsk = 66
1122 independent reflectionsl = 1517
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.054Hydrogen site location: difference Fourier map
wR(F2) = 0.181All 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 parametersΔρmax = 0.22 e Å3
0 restraintsΔρmin = 0.18 e Å3
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
xyzUiso*/Ueq
C10.8145 (4)0.2469 (3)0.90220 (10)0.0378 (5)
H1A1.032 (5)0.112 (4)0.8816 (13)0.047 (4)*
H1B0.659 (4)0.132 (4)0.9203 (13)0.048 (4)*
H1C0.822 (5)0.348 (4)0.9652 (15)0.058 (5)*
C20.7018 (3)0.4660 (3)0.81807 (9)0.0314 (4)
H2A0.865 (4)0.588 (3)0.8014 (11)0.041 (4)*
H2B0.485 (4)0.594 (3)0.8401 (11)0.039 (4)*
C30.6817 (3)0.3198 (2)0.72290 (8)0.0269 (4)
H3A0.899 (4)0.184 (3)0.7009 (11)0.032 (3)*
H3B0.523 (4)0.199 (3)0.7389 (11)0.031 (3)*
C40.5746 (3)0.5375 (2)0.63783 (8)0.0269 (4)
H4A0.737 (4)0.654 (3)0.6228 (11)0.035 (4)*
H4B0.358 (4)0.671 (3)0.6601 (11)0.032 (3)*
C50.5523 (3)0.3915 (2)0.54273 (8)0.0265 (4)
H5A0.767 (4)0.255 (3)0.5210 (11)0.031 (3)*
H5B0.390 (4)0.270 (3)0.5587 (12)0.036 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0419 (8)0.0452 (9)0.0268 (7)0.0105 (7)0.0103 (5)0.0040 (5)
C20.0360 (7)0.0327 (7)0.0253 (6)0.0069 (5)0.0073 (5)0.0004 (5)
C30.0296 (7)0.0270 (7)0.0234 (7)0.0060 (5)0.0050 (5)0.0012 (5)
C40.0304 (7)0.0263 (7)0.0236 (7)0.0058 (5)0.0056 (5)0.0010 (5)
C50.0301 (7)0.0259 (7)0.0228 (7)0.0058 (5)0.0053 (5)0.0011 (5)
Geometric parameters (Å, º) top
C1—C21.5232 (18)C3—H3A0.979 (16)
C1—H1A0.976 (18)C3—H3B0.974 (15)
C1—H1B0.946 (18)C4—C51.5257 (15)
C1—H1C1.01 (2)C4—H4A0.972 (15)
C2—C31.5242 (15)C4—H4B0.976 (16)
C2—H2A0.994 (16)C5—C5i1.523 (2)
C2—H2B0.963 (16)C5—H5A0.974 (16)
C3—C41.5233 (16)C5—H5B0.988 (16)
C2—C1—H1A111.5 (10)C4—C3—H3B109.3 (9)
C2—C1—H1B110.0 (10)C2—C3—H3B108.4 (9)
H1A—C1—H1B107.2 (16)H3A—C3—H3B106.1 (13)
C2—C1—H1C112.0 (10)C3—C4—C5113.56 (9)
H1A—C1—H1C110.0 (15)C3—C4—H4A107.9 (9)
H1B—C1—H1C105.9 (14)C5—C4—H4A109.1 (9)
C1—C2—C3113.19 (11)C3—C4—H4B109.4 (9)
C1—C2—H2A108.7 (9)C5—C4—H4B109.2 (9)
C3—C2—H2A108.1 (9)H4A—C4—H4B107.5 (13)
C1—C2—H2B109.7 (9)C5i—C5—C4113.69 (11)
C3—C2—H2B108.8 (9)C5i—C5—H5A109.7 (9)
H2A—C2—H2B108.3 (13)C4—C5—H5A109.6 (9)
C4—C3—C2113.50 (10)C5i—C5—H5B109.2 (9)
C4—C3—H3A109.7 (9)C4—C5—H5B108.8 (9)
C2—C3—H3A109.6 (8)H5A—C5—H5B105.5 (13)
C1—C2—C3—C4179.04 (11)C3—C4—C5—C5i179.59 (12)
C2—C3—C4—C5179.63 (9)
Symmetry code: (i) x+1, y+1, z+1.
 

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