Crystallography Open Database

Information card for entry 4126595

Preview

Structure parameters

Common name	CP198-C2
Formula	C21 H20 N2 O
Calculated formula	C21 H20 N2 O
SMILES	O=C1c2c(NC\1=C/c1cc3CCCN4CCCc(c1)c34)cccc2
Title of publication	Hemiindigo - Highly Bistable Photoswitching at the Biooptical Window.
Authors of publication	Petermayer, Christian; Thumser, Stefan; Kink, Florian; Mayer, Peter; Dube, Henry
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.6721 ± 0.0003 Å
b	12.1232 ± 0.0003 Å
c	25.2806 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3270.8 ± 0.15 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0499
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	4126595.cif
202002	2017-10-14	cif/ Adding structures of 4126594, 4126595, 4126596, 4126597 via cif-deposit CGI script.	4126595.cif