Crystallography Open Database

Information card for entry 4124872

Preview

Structure parameters

Formula	C51 H45 N3 O
Calculated formula	C51 H45 N3 O
SMILES	n12c(nc(c1c1ccccc1)c1ccccc1)c1c(c3c(cc1)cccc3)C12c2c(cccc2)C=CC1=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C.C(#N)C
Title of publication	Fast Negative Photochromism of 1,1'-Binaphthyl-Bridged Phenoxyl-Imidazolyl Radical Complex.
Authors of publication	Yamaguchi, Tetsuo; Kobayashi, Yoichi; Abe, Jiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	3
Pages of publication	906 - 913
a	11.619 ± 0.002 Å
b	18.416 ± 0.003 Å
c	19.597 ± 0.004 Å
α	77.068 ± 0.002°
β	81.666 ± 0.002°
γ	89.163 ± 0.002°
Cell volume	4043.1 ± 1.3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.0622
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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.	4124872.cif
175784	2016-02-04	cif/ Updating files of 4124871, 4124872, 4124873 Original log message: Adding full bibliography for 4124871--4124873.cif.	4124872.cif
174426	2016-01-14	cif/ Adding structures of 4124872 via cif-deposit CGI script.	4124872.cif