Crystallography Open Database

Information card for entry 4033597

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Structure parameters

Formula	C14 H10 Br N3
Calculated formula	C14 H10 Br N3
SMILES	Brc1c(/N=N/c2c3ccccc3[nH]c2)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	13.7408 ± 0.0002 Å
b	10.8233 ± 0.0002 Å
c	16.535 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2459.1 ± 0.07 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 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	0.0283
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4033597.cif
223234	2019-11-04	cif/ Updating files of 4033594, 4033595, 4033596, 4033597, 4033598, 4033599 Original log message: Adding full bibliography for 4033594--4033599.cif.	4033597.cif
215277	2019-05-18	cif/ Adding structures of 4033597 via cif-deposit CGI script.	4033597.cif