Crystallography Open Database

Information card for entry 7230050

Preview

Coordinates	7230050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 Cu N3 O5
Calculated formula	C23 H27 Cu N3 O5
SMILES	[Cu]12(Oc3ccccc3C=[N]2C2=C(N(N(C2=[O]1)c1ccccc1)C)C)OC(=O)C(C)(C)C.O
Title of publication	Polynuclear ampyrone based 3d coordination clusters
Authors of publication	Sampani, Stavroula I.; Loukopoulos, Edward; Azam, Mohammad; Griffiths, Kieran; Abdul-Sada, Alaa; Tizzard, Graham; Coles, Simon; Escuer, Albert; Tsipis, Athanassios; Kostakis, George E.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	10
Pages of publication	1411
a	6.8165 ± 0.0003 Å
b	12.1809 ± 0.0006 Å
c	13.8681 ± 0.0005 Å
α	97.444 ± 0.003°
β	98.421 ± 0.003°
γ	102.838 ± 0.004°
Cell volume	1094.8 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.076
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
228895 (current)	2019-11-17	cif/ Updating files of 7230048, 7230049, 7230050, 7230051, 7230052, 7230053, 7230054, 7230055, 7230056, 7230057 Original log message: Adding full bibliography for 7230048--7230057.cif.	7230050.cif
205859	2018-01-30	cif/ Adding structures of 7230048, 7230049, 7230050, 7230051, 7230052, 7230053, 7230054, 7230055, 7230056, 7230057 via cif-deposit CGI script.	7230050.cif