Crystallography Open Database

Information card for entry 7119126

7119125 << 7119126 >> 7119127

Preview

Coordinates	7119126.cif
External links	PubChem

Structure parameters

Chemical name	by-product 1
Formula	C31 H20 N2 O3
Calculated formula	C31 H20 N2 O3
SMILES	N(C(=O)c1ccccc1)(C1=NC2(c3c4c1cccc4ccc3)C=CC(=O)C=C2)C(=O)c1ccccc1
Title of publication	Stealth fast photoswitching of negative photochromic naphthalene-bridged phenoxyl-imidazolyl radical complexes
Authors of publication	Katsuya Mutoh; Yoichi Kobayashi; Yasukazu Hirao; Takashi Kubo; Jiro Abe
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6797
a	10.4123 ± 0.0013 Å
b	10.6141 ± 0.0013 Å
c	22.372 ± 0.003 Å
α	90°
β	101.14 ± 0.0017°
γ	90°
Cell volume	2425.9 ± 0.5 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	0.0454
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119126.cif
185772	2016-08-12	cif/ Adding structures of 7119124, 7119125, 7119126, 7119127 via cif-deposit CGI script.	7119126.cif