Crystallography Open Database

Information card for entry 4124873

Preview

Coordinates	4124873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H48 N2 O3
Calculated formula	C53 H48 N2 O3
SMILES	N12C3(C(C=Cc4ccccc34)=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)c3c4ccccc4ccc3C2=Nc2c1c1c(c3c2cccc3)cccc1.O(CC)C(=O)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	10.089 ± 0.009 Å
b	18.21 ± 0.015 Å
c	22.72 ± 0.02 Å
α	90°
β	99.557 ± 0.014°
γ	90°
Cell volume	4116 ± 6 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 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	0.14
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1585
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
175784 (current)	2016-02-04	cif/ Updating files of 4124871, 4124872, 4124873 Original log message: Adding full bibliography for 4124871--4124873.cif.	4124873.cif
174427	2016-01-14	cif/ Adding structures of 4124873 via cif-deposit CGI script.	4124873.cif