Crystallography Open Database

Information card for entry 4503067

Preview

Coordinates	4503067.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Methanol
Chemical name	Methanol
Formula	C H4 O
Calculated formula	C H4 O
Title of publication	Cocrystallization with Acetylene: Molecular Complex with Methanol
Authors of publication	Kirchner, Michael T.; Das, Dinabandhu; Boese, Roland
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	3
Pages of publication	763
a	6.401 ± 0.002 Å
b	7.22 ± 0.003 Å
c	4.647 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	214.76 ± 0.12 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	3
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
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
179561 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/30.	4503067.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503067.cif
41323	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503067 via cif-deposit CGI script.	4503067.cif