Crystallography Open Database

Information card for entry 4123601

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Structure parameters

Formula	C35 H34 N2 O
Calculated formula	C35 H34 N2 O
SMILES	O=C1C(=CC2(n3c(nc(c4ccccc4)c3c3ccccc3)c3c2cccc3)C=C1C(C)(C)C)C(C)(C)C
Title of publication	Photochromic phenoxyl-imidazolyl radical complexes with decoloration rates from tens of nanoseconds to seconds.
Authors of publication	Yamashita, Hiroaki; Ikezawa, Takahiro; Kobayashi, Yoichi; Abe, Jiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	15
Pages of publication	4952 - 4955
a	11.6301 ± 0.0008 Å
b	14.6628 ± 0.001 Å
c	18.6681 ± 0.0013 Å
α	68.484 ± 0.001°
β	89.078 ± 0.001°
γ	70.126 ± 0.001°
Cell volume	2763.7 ± 0.3 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.199
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123601.cif
138209	2015-06-05	cif/ Updating files of 4123601 Original log message: Adding full bibliography for 4123601.cif.	4123601.cif
136298	2015-05-13	cif/ Adding structures of 4123601 via cif-deposit CGI script.	4123601.cif