Crystallography Open Database

Information card for entry 7132184

Preview

Coordinates	7132184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 Cl2 N O3
Calculated formula	C27 H21 Cl2 N O3
SMILES	Clc1cc(cc(Cl)c1)/C=C/c1ccncc1.OC(=O)C(O)(c1ccccc1)c1ccccc1
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	8.9426 ± 0.0003 Å
b	18.2781 ± 0.0004 Å
c	14.4279 ± 0.0004 Å
α	90°
β	90.619 ± 0.002°
γ	90°
Cell volume	2358.16 ± 0.11 Å³
Cell temperature	140 K
Ambient diffraction temperature	140 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	7132184.cif