Crystallography Open Database

Information card for entry 4033596

Preview

Coordinates	4033596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N3 O
Calculated formula	C14 H11 N3 O
SMILES	Oc1c(/N=N/c2c3c([nH]c2)cccc3)cccc1
Title of publication	Substituent Effects on 3-Arylazoindole Photoswitches.
Authors of publication	Simeth, Nadja A.; Bellisario, Alfredo; Crespi, Stefano; Fagnoni, Maurizio; König, Burkhard
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	6565 - 6575
a	13.1456 ± 0.0004 Å
b	5.1912 ± 0.0002 Å
c	16.5884 ± 0.0005 Å
α	90°
β	90.411 ± 0.002°
γ	90°
Cell volume	1131.99 ± 0.07 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223234 (current)	2019-11-04	cif/ Updating files of 4033594, 4033595, 4033596, 4033597, 4033598, 4033599 Original log message: Adding full bibliography for 4033594--4033599.cif.	4033596.cif
215276	2019-05-18	cif/ Adding structures of 4033596 via cif-deposit CGI script.	4033596.cif