Crystallography Open Database

Information card for entry 7220637

7220636 << 7220637 >> 7220638

Preview

Coordinates	7220637.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5,6-dimethylbenzimidazole hemihydrate
Chemical name	5,6-dimethylbenzimidazole hemihydrate
Formula	C18 H21 N4 O
Calculated formula	C18 H21 N4 O
Title of publication	Hydrate smaller than the anhydrate
Authors of publication	Zieliński, Witold; Katrusiak, Andrzej
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	29
Pages of publication	5468
a	7.2661 ± 0.0015 Å
b	12.407 ± 0.008 Å
c	34.55 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3115 ± 2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	70
Hermann-Mauguin space group symbol	F d d d
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.1586
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.2067
Weighted residual factors for all reflections included in the refinement	0.2753
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
153119 (current)	2015-08-08	cif/ Updating files of 7220631, 7220632, 7220633, 7220634, 7220635, 7220636, 7220637, 7220638, 7220639, 7220640 Original log message: Adding full bibliography for 7220631--7220640.cif.	7220637.cif
137680	2015-06-03	cif/ Adding structures of 7220631, 7220632, 7220633, 7220634, 7220635, 7220636, 7220637, 7220638, 7220639, 7220640 via cif-deposit CGI script.	7220637.cif