Crystallography Open Database

Information card for entry 2300547

Preview

Coordinates	2300547.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cimetidine
Chemical name	N-Cyano-N'-methyl-N''-[2-((4-methyl-5-imidazolyl)-methylthio)ethyl]guanidine
Formula	C10 H16 N6 S
Calculated formula	C10 H16 N6 S
Title of publication	Cimetidine, C10H16N6S, form C: crystal structure and modelling of polytypes using the superspace approach
Authors of publication	Arakcheeva, Alla; Pattison, Philip; Bauer-Brandl, Annette; Birkedal, Henrik; Chapuis, Gervais
Journal of publication	Journal of Applied Crystallography
Year of publication	2013
Journal volume	46
Journal issue	1
Pages of publication	99
a	13.817 ± 0.001 Å
b	4.85 ± 0.001 Å
c	18.76 ± 0.005 Å
α	90°
β	74.34 ± 0.019°
γ	90°
Cell volume	1210.5 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1 (a,2*b,c)
Hall space group symbol	-P 2yc (x,1/2*y,z)
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for significantly intense reflections	4.16
Goodness-of-fit parameter for all reflections included in the refinement	4.56
Diffraction radiation probe	synchrotron
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	2300547.cif
160960	2015-10-08	cif/ Adding structures of 2300547 via cif-deposit CGI script.	2300547.cif