Crystallography Open Database

Information card for entry 7129719

Preview

Coordinates	7129719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H30 Cu N2 O6
Calculated formula	C32 H30 Cu N2 O6
SMILES	[Cu]1(OC(=O)Cc2ccc(OC)cc2)(OC(=O)Cc2ccc(OC)cc2)[n]2c(ccc3c2c2[n]1c(ccc2cc3)C)C
Title of publication	Copper(II)-photocatalyzed decarboxylative oxygenation of carboxylic acids.
Authors of publication	Reichle, Alexander; Sterzel, Hannes; Kreitmeier, Peter; Fayad, Remi; Castellano, Felix N.; Rehbein, Julia; Reiser, Oliver
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2022
Journal volume	58
Journal issue	28
Pages of publication	4456 - 4459
a	25.6472 ± 0.0006 Å
b	16.1411 ± 0.0004 Å
c	13.7447 ± 0.0003 Å
α	90°
β	104.289 ± 0.003°
γ	90°
Cell volume	5513.9 ± 0.2 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
274956 (current)	2022-05-05	cif/ Updating files of 7129719, 7129720, 7129721, 7129722 Original log message: Adding full bibliography for 7129719--7129722.cif.	7129719.cif
272990	2022-02-17	cif/ Adding structures of 7129719, 7129720, 7129721, 7129722 via cif-deposit CGI script.	7129719.cif