Crystallography Open Database

Information card for entry 4126580

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Structure parameters

Formula	C28 H18 N2 O2
Calculated formula	C28 H18 N2 O2
SMILES	O=C1/C(N(c2c1cccc2)c1ccccc1)=C1\N(c2c(C1=O)cccc2)c1ccccc1
Title of publication	N,N′-Disubstituted Indigos as Readily Available Red-Light Photoswitches with Tunable Thermal Half-Lives
Authors of publication	Huang, Chung-Yang; Bonasera, Aurelio; Hristov, Lachezar; Garmshausen, Yves; Schmidt, Bernd M.; Jacquemin, Denis; Hecht, Stefan
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	16.144 ± 0.003 Å
b	15.029 ± 0.003 Å
c	17.02 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4129.5 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4126580.cif
201924	2017-10-12	cif/ Adding structures of 4126580 via cif-deposit CGI script.	4126580.cif