Crystallography Open Database

Information card for entry 1558051

Preview

Coordinates	1558051.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-deuterated 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	18.3126 ± 0.0004 Å
b	18.3126 ± 0.0004 Å
c	15.7252 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5273.5 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	3
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
256035 (current)	2020-09-06	cif/ Updating files of 1558050, 1558051, 1558052, 1558053, 1558054 Original log message: Adding full bibliography for 1558050--1558054.cif.	1558051.cif
253828	2020-07-06	cif/ Updating files of 1558050, 1558051, 1558052, 1558053, 1558054 Original log message: Adding full bibliography for 1558050--1558054.cif.	1558051.cif
252035	2020-05-14	cif/ Adding structures of 1558050, 1558051, 1558052, 1558053, 1558054 via cif-deposit CGI script.	1558051.cif