Crystallography Open Database

Information card for entry 1558054

Preview

Coordinates	1558054.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis-(1H-benzimidazol-2-yl)-methane
Formula	C15 H12 N4
Calculated formula	C15 H12 N4
SMILES	[nH]1c(nc2c1cccc2)Cc1[nH]c2ccccc2n1
Title of publication	Metaelectric multiphase transitions in a highly polarizable molecular crystal.
Authors of publication	Horiuchi, Sachio; Ishibashi, Shoji; Haruki, Rie; Kumai, Reiji; Inada, Satoshi; Aoyagi, Shigenobu
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	24
Pages of publication	6183 - 6192
a	18.3296 ± 0.0017 Å
b	15.7595 ± 0.0015 Å
c	18.3254 ± 0.0016 Å
α	90°
β	90.612 ± 0.003°
γ	90°
Cell volume	5293.3 ± 0.8 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1199
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1621
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256035 (current)	2020-09-06	cif/ Updating files of 1558050, 1558051, 1558052, 1558053, 1558054 Original log message: Adding full bibliography for 1558050--1558054.cif.	1558054.cif
253828	2020-07-06	cif/ Updating files of 1558050, 1558051, 1558052, 1558053, 1558054 Original log message: Adding full bibliography for 1558050--1558054.cif.	1558054.cif
252035	2020-05-14	cif/ Adding structures of 1558050, 1558051, 1558052, 1558053, 1558054 via cif-deposit CGI script.	1558054.cif