Crystallography Open Database

Information card for entry 4131057

Preview

Coordinates	4131057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H82 N8 O
Calculated formula	C66 H82 N8 O
SMILES	N1(C(N(C=C1)c1c(cc(cc1C)C)C)=NN=C1C(=C(C(C(=C1C)C)=C1C(=C(C(=NN=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)C(=C1C)C)C)C)C)C)c1c(cc(cc1C)C)C.O(CC)CC
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	19.791 ± 0.002 Å
b	15.4136 ± 0.0013 Å
c	19.804 ± 0.0019 Å
α	90°
β	99.842 ± 0.01°
γ	90°
Cell volume	5952.3 ± 1 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1494
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1915
Weighted residual factors for all reflections included in the refinement	0.2383
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241365 (current)	2019-11-25	cif/ Adding structures of 4131057 via cif-deposit CGI script.	4131057.cif