Crystallography Open Database

Information card for entry 7224787

Preview

Coordinates	7224787.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5,6-dimethylbenzimidazole ethanol solvate
Chemical name	5,6-dimethylbenzimidazole ethanol solvate
Formula	C11 H16 N2 O
Calculated formula	C11 H16 N2 O
SMILES	OCC.[nH]1cnc2cc(c(cc12)C)C
Title of publication	Pressure-induced preference for solvation of 5,6-dimethylbenzimidazole
Authors of publication	Zielinski, Witold; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	18
Pages of publication	3211
a	7.0242 ± 0.0016 Å
b	8.496 ± 0.002 Å
c	9.475 ± 0.002 Å
α	66.75 ± 0.02°
β	81.96 ± 0.02°
γ	71.38 ± 0.02°
Cell volume	492.3 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.141
Residual factor for significantly intense reflections	0.0957
Weighted residual factors for significantly intense reflections	0.253
Weighted residual factors for all reflections included in the refinement	0.31
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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
182633 (current)	2016-05-06	cif/ Updating files of 7224786, 7224787, 7224788, 7224789, 7224790, 7224791, 7224792, 7224793, 7224794, 7224795 Original log message: Adding full bibliography for 7224786--7224795.cif.	7224787.cif
181491	2016-04-05	cif/ Adding structures of 7224786, 7224787, 7224788, 7224789, 7224790, 7224791, 7224792, 7224793, 7224794, 7224795 via cif-deposit CGI script.	7224787.cif