Crystallography Open Database

Information card for entry 7230052

Preview

Coordinates	7230052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H41 N9 Ni O4
Calculated formula	C42 H41 N9 Ni O4
SMILES	[Ni]1234([O]=C5N(N(C(=C5[N]4=Cc4c(O2)cccc4)C)C)c2ccccc2)[O]=C2N(N(C(=C2[N]3=Cc2c(O1)cccc2)C)C)c1ccccc1.C(#N)C.C(#N)C.C(#N)C
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	13.915 ± 0.0002 Å
b	13.7467 ± 0.0002 Å
c	20.8267 ± 0.0004 Å
α	90°
β	107.393 ± 0.0019°
γ	90°
Cell volume	3801.7 ± 0.11 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0458
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
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.	7230052.cif
205859	2018-01-30	cif/ Adding structures of 7230048, 7230049, 7230050, 7230051, 7230052, 7230053, 7230054, 7230055, 7230056, 7230057 via cif-deposit CGI script.	7230052.cif