Crystallography Open Database

Information card for entry 7132190

Preview

Coordinates	7132190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Br N
Calculated formula	C13 H10 Br N
SMILES	Brc1cccc(c1)/C=C/c1ccncc1
Title of publication	Exploiting benzilic acid as a modular template: controlling photoreactivity and solid to liquid transition during photodimerization.
Authors of publication	Ahsan, Mollah Rohan; Singh, Lavanya; Varma, Harshit; Mukherjee, Arijit
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
a	7.3605 ± 0.0004 Å
b	12.2746 ± 0.0004 Å
c	12.3726 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1117.83 ± 0.08 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1695
Weighted residual factors for all reflections included in the refinement	0.1832
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
286850 (current)	2023-10-10	cif/ Adding structures of 7132184, 7132185, 7132186, 7132187, 7132188, 7132189, 7132190, 7132191 via cif-deposit CGI script.	7132190.cif