Crystallography Open Database

Information card for entry 1569596

Preview

Coordinates	1569596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 Br2 Cu N2 S
Calculated formula	C21 H22 Br2 Cu N2 S
SMILES	Br[Cu]12(Br)[S](CC[NH]2Cc2[n]1cccc2)C(c1ccccc1)c1ccccc1
Title of publication	Selective aerobic oxidation of biomass model compound veratryl alcohol catalyzed by air-stable copper(ii) complexes in water
Authors of publication	Jana, Narayan Ch.; Behera, Sourav; Maharana, Suraj Kumar; Behera, Rakesh R.; Bagh, Bidraha
Journal of publication	Catalysis Science & Technology
Year of publication	2023
Journal volume	13
Journal issue	18
Pages of publication	5422 - 5434
a	16.8022 ± 0.0001 Å
b	9.4781 ± 0.0001 Å
c	13.723 ± 0.0001 Å
α	90°
β	94.977 ± 0.001°
γ	90°
Cell volume	2177.19 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 10 K
Number of distinct elements	6
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	0.0252
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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
286694 (current)	2023-10-06	cif/ Updating files of 1569594, 1569595, 1569596 Original log message: Adding full bibliography for 1569594--1569596.cif.	1569596.cif
285404	2023-08-02	cif/ Adding structures of 1569594, 1569595, 1569596 via cif-deposit CGI script.	1569596.cif