Crystallography Open Database

Information card for entry 4131059

Preview

Coordinates	4131059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 N4
Calculated formula	C27 H29 N4
SMILES	[N](N=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccccc1
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	9.6841 ± 0.0019 Å
b	15.453 ± 0.002 Å
c	15.8836 ± 0.0017 Å
α	77.416 ± 0.012°
β	84.584 ± 0.01°
γ	80.701 ± 0.014°
Cell volume	2285 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1295
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
241367 (current)	2019-11-25	cif/ Adding structures of 4131059 via cif-deposit CGI script.	4131059.cif