Crystallography Open Database

Information card for entry 4131061

Preview

Coordinates	4131061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37 N4
Calculated formula	C31 H37 N4
SMILES	N(=N[C]1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(c(cc(c1C)C)C)C
Title of publication	Neutral Aminyl Radicals Derived from Azoimidazolium Dyes.
Authors of publication	Eymann, Léonard Y M; Tskhovrebov, Alexander G.; Sienkiewicz, Andrzej; Bila, José L; Živković, Ivica; Rønnow, Henrik M; Wodrich, Matthew D.; Vannay, Laurent; Corminboeuf, Clémence; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Severin, Kay
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	46
Pages of publication	15126 - 15129
a	20.761 ± 0.004 Å
b	14.769 ± 0.003 Å
c	21.005 ± 0.004 Å
α	90°
β	93.28 ± 0.03°
γ	90°
Cell volume	6430 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1134
Residual factor for significantly intense reflections	0.0736
Weighted residual factors for significantly intense reflections	0.1959
Weighted residual factors for all reflections included in the refinement	0.2202
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
241369 (current)	2019-11-25	cif/ Adding structures of 4131061 via cif-deposit CGI script.	4131061.cif