Crystallography Open Database

Information card for entry 7711873

Preview

Coordinates	7711873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Cu N5 O3
Calculated formula	C21 H17 Cu N5 O3
SMILES	[Cu]123[n]4c5c(N2C(=O)N(C(=O)N3c2c3[n]1cccc3ccc2)C)cccc5ccc4.O
Title of publication	Bio-inspired Cu(II) amido-quinoline complexes as catalysts for aromatic C-H bond hydroxylation.
Authors of publication	Monika, ?; Sarkar, Aniruddha; Karmodak, Naiwrit; Dhar, Basab Bijayi; Adhikari, Sanjay
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	3
Pages of publication	540 - 545
a	7.2592 ± 0.0002 Å
b	13.9102 ± 0.0004 Å
c	17.9303 ± 0.0005 Å
α	91.64 ± 0.001°
β	90.933 ± 0.001°
γ	95.743 ± 0.001°
Cell volume	1800.39 ± 0.09 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297.12 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
297289 (current)	2025-01-11	cif/7: Updating Z values and formulae	7711873.cif
283345	2023-05-05	cif/ Updating files of 7711871, 7711872, 7711873 Original log message: Adding full bibliography for 7711871--7711873.cif.	7711873.cif
279710	2022-12-06	cif/ Adding structures of 7711871, 7711872, 7711873 via cif-deposit CGI script.	7711873.cif