Crystallography Open Database

Information card for entry 7126449

Preview

Coordinates	7126449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 Cl2 Cu N5 O0.5
Calculated formula	C8 H12 Cl2 Cu N5 O0.5
SMILES	Cl[Cu]12(Cl)[n]3n(C(n4[n]1ccc4)C[NH2]2)ccc3.O
Title of publication	Enhanced catalytic activity of copper complexes in microgels for aerobic oxidation of benzyl alcohols.
Authors of publication	Schäfer, Dominic; Fink, Fabian; Kleinschmidt, Denise; Keisers, Kristina; Thomas, Fabian; Hoffmann, Alexander; Pich, Andrij; Herres-Pawlis, Sonja
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	42
Pages of publication	5601 - 5604
a	7.7357 ± 0.0015 Å
b	12.816 ± 0.003 Å
c	13.522 ± 0.003 Å
α	110.78 ± 0.03°
β	103.66 ± 0.03°
γ	96.17 ± 0.03°
Cell volume	1190.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1694
Weighted residual factors for all reflections included in the refinement	0.1753
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295677 (current)	2024-10-30	Fixing Z values and formulae	7126449.cif
252706	2020-06-05	cif/ Updating files of 7126449 Original log message: Adding full bibliography for 7126449.cif.	7126449.cif
251159	2020-04-25	cif/ Adding structures of 7126449 via cif-deposit CGI script.	7126449.cif