Crystallography Open Database

Information card for entry 1511805

Preview

Coordinates	1511805.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	propane
Chemical name	propane
Formula	C3 H8
Calculated formula	C3 H8
SMILES	CCC
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	3.762 ± 0.002 Å
b	11.781 ± 0.006 Å
c	6.281 ± 0.007 Å
α	90°
β	90.84 ± 0.06°
γ	90°
Cell volume	278.3 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	4490000 kPa
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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