Crystallography Open Database

Information card for entry 4507239

Preview

Coordinates	4507239.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benzimidazole phase βetha
Chemical name	1,3-benzodiazole
Formula	C7 H6 N2
Calculated formula	C7 H6 N2
SMILES	[nH]1cnc2ccccc12
Title of publication	Hydrogen Bonds NH···N in Compressed Benzimidazole Polymorphs
Authors of publication	Zieliński, Witold; Katrusiak, Andrzej
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	2
Pages of publication	696
a	9.4697 ± 0.0015 Å
b	15.511 ± 0.003 Å
c	7.2413 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1063.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Ambient diffracton pressure	1920000 kPa
Number of distinct elements	3
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.274
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
179608 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/72.	4507239.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507239.cif
73863	2013-02-21	cif/ Adding structures of 4507232, 4507233, 4507234, 4507235, 4507236, 4507237, 4507238, 4507239, 4507240, 4507241, 4507242, 4507243 via cif-deposit CGI script.	4507239.cif