Crystallography Open Database

Information card for entry 7132189

Preview

Coordinates	7132189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Cl N
Calculated formula	C13 H10 Cl N
SMILES	Clc1cc(/C=C/c2ccncc2)ccc1
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	3.9947 ± 0.0002 Å
b	13.9322 ± 0.0005 Å
c	9.8346 ± 0.0004 Å
α	90°
β	100.133 ± 0.004°
γ	90°
Cell volume	538.81 ± 0.04 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7132189.cif