Crystallography Open Database

Information card for entry 7062596

Preview

Coordinates	7062596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 Br2 Cd N2
Calculated formula	C7 H6 Br2 Cd N2
Title of publication	Anion-induced structural diversity in cadmium coordination polymers of 4-aminobenzonitrile: a structural and DFT study
Authors of publication	Notash, Behrouz; Barzegar Tilenoie, Ommolbanin; Naghavi, S. Shahab
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	32
Pages of publication	15209 - 15218
a	10.844 ± 0.002 Å
b	7.1695 ± 0.0014 Å
c	13.048 ± 0.003 Å
α	90°
β	93.9 ± 0.03°
γ	90°
Cell volume	1012.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.1191
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	0.9
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7062596.html