Crystallography Open Database

Information card for entry 7211296

Preview

Coordinates	7211296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H46 N4
Calculated formula	C50 H46 N4
SMILES	n1c(n(c(c1c1ccccc1)c1ccccc1)C1(N=C(c2ccccc2)C(=N1)c1ccccc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
Title of publication	The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.
Authors of publication	Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2013
Journal volume	15
Journal issue	20
Pages of publication	7848 - 7853
a	12.1735 ± 0.0002 Å
b	12.2821 ± 0.0003 Å
c	15.1686 ± 0.0003 Å
α	111.605 ± 0.0004°
β	101.149 ± 0.0004°
γ	98.891 ± 0.0005°
Cell volume	2004.46 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	373.15 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	0.0381
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54188 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180443 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/12.	7211296.cif
90256	2013-11-17	cif/ Adding structures of 7211289, 7211290, 7211291, 7211292, 7211293, 7211294, 7211295, 7211296 via cif-deposit CGI script.	7211296.cif