Crystallography Open Database

Information card for entry 1511812

Preview

Coordinates	1511812.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	5.236 ± 0.006 Å
b	4.735 ± 0.006 Å
c	6.912 ± 0.013 Å
α	90°
β	104.11 ± 0.13°
γ	90°
Cell volume	166.2 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	5790000 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	0.092
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.348
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511812.cif
85722	2013-05-07	cif/ Adding structures of 1511801, 1511802, 1511803, 1511804, 1511805, 1511806, 1511807, 1511808, 1511809, 1511810, 1511811, 1511812 via cif-deposit CGI script.	1511812.cif