Crystallography Open Database

Information card for entry 7158616

Preview

Coordinates	7158616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H16 Cl Cu N5 O2
Calculated formula	C25 H16 Cl Cu N5 O2
SMILES	[Cu]12(Cl)[n]3c4c(cccc4ccc3)N2C(=O)c2[n]1c(C(=O)Nc1c3ncccc3ccc1)ccc2
Title of publication	A novel quinoline-based NNN-pincer Cu(II) complex as a superior catalyst for oxidative esterification of allylic C(sp<sup>3</sup>)-H bonds.
Authors of publication	Das, Krishna Mohan; Pal, Adwitiya; Adarsh, Nayarassery N.; Thakur, Arunabha
Journal of publication	Organic & biomolecular chemistry
Year of publication	2022
Journal volume	20
Journal issue	17
Pages of publication	3540 - 3549
a	8.1305 ± 0.0007 Å
b	9.2545 ± 0.0008 Å
c	14.7289 ± 0.0013 Å
α	96.831 ± 0.003°
β	98.583 ± 0.003°
γ	104.865 ± 0.003°
Cell volume	1044.74 ± 0.16 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0828
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.2316
Weighted residual factors for all reflections included in the refinement	0.2338
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
275056 (current)	2022-05-05	cif/ Updating files of 7158616, 7158617 Original log message: Adding full bibliography for 7158616--7158617.cif.	7158616.cif
274155	2022-03-31	cif/ Adding structures of 7158616, 7158617 via cif-deposit CGI script.	7158616.cif