Crystallography Open Database

Information card for entry 1558052

Preview

Coordinates	1558052.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	n1c([nH]c2c1cccc2)Cc1nc2ccccc2[nH]1
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	18.2293 ± 0.0003 Å
b	18.2293 ± 0.0003 Å
c	15.6088 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5186.9 ± 0.3 Å³
Cell temperature	160 K
Ambient diffraction temperature	160 K
Number of distinct elements	3
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.1195
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1749
Weighted residual factors for all reflections included in the refinement	0.2036
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1 Å
Diffraction radiation type	Synchrotron
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.	1558052.cif
253828	2020-07-06	cif/ Updating files of 1558050, 1558051, 1558052, 1558053, 1558054 Original log message: Adding full bibliography for 1558050--1558054.cif.	1558052.cif
252035	2020-05-14	cif/ Adding structures of 1558050, 1558051, 1558052, 1558053, 1558054 via cif-deposit CGI script.	1558052.cif