Crystallography Open Database

Information card for entry 7235105

Preview

Coordinates	7235105.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cimetidinium fumarate acetonitrile solvate
Formula	C15 H21.5 N6.5 O4 S
Calculated formula	C15 H21.5 N6.5 O4 S
Title of publication	Mechanochemistryvs.solution growth: striking differences in bench stability of a cimetidine salt based on a synthetic method
Authors of publication	Ayoub, Ghada; Štrukil, Vjekoslav; Fábián, László; Mottillo, Cristina; Bao, Huizhi; Murata, Yasujiro; Moores, Audrey; Margetić, Davor; Eckert-Maksić, Mirjana; Friščić, Tomislav
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	45
Pages of publication	7242
a	13.7835 ± 0.0012 Å
b	8.0156 ± 0.0007 Å
c	18.7113 ± 0.0016 Å
α	90°
β	107.462 ± 0.001°
γ	90°
Cell volume	1972 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0452
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227796 (current)	2019-11-14	cif/ Adding structures of 7235105, 7235106, 7235107 via cif-deposit CGI script.	7235105.cif