Crystallography Open Database

Information card for entry 1511811

Preview

Coordinates	1511811.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	butane
Chemical name	butane phase II
Formula	C4 H10
Calculated formula	C4 H10
SMILES	CCCC
Title of publication	Why Propane?
Authors of publication	Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	9
Pages of publication	4759
a	5.267 ± 0.013 Å
b	4.759 ± 0.01 Å
c	7.05 ± 0.012 Å
α	90°
β	103.85 ± 0.18°
γ	90°
Cell volume	171.6 ± 0.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	4660000 kPa
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.211
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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