Crystallography Open Database

Information card for entry 7212673

Preview

Coordinates	7212673.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	cyanocobalamin hydrate
Chemical name	5,6-Dimethylbenzimidazolyl cyanocobamide hydrate
Formula	C63 H132 Co N14 O36 P
Calculated formula	C63 H88 Co N14 O36 P
Title of publication	Pressure-induced structural changes in wet vitamin B12
Authors of publication	Fabbiani, Francesca P. A.; Buth, Gernot; Dittrich, Birger; Sowa, Heidrun
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	9
Pages of publication	2541
a	15.9455 ± 0.0004 Å
b	21.0511 ± 0.0005 Å
c	23.8739 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	8013.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.2165
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.72 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180457 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/26.	7212673.cif
93218	2014-01-12	cif/ Adding structures of 7212672, 7212673 via cif-deposit CGI script.	7212673.cif