Crystallography Open Database

Information card for entry 7228221

Preview

Coordinates	7228221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Cu N2 O4
Calculated formula	C18 H20 Cu N2 O4
SMILES	c12c(C(=[N]([Cu]3(O2)Oc2c(cc(cc2)C)C(=[N]3O)C)O)C)cc(cc1)C
Title of publication	Difference Hirshfeld fingerprint plots: a tool for studying polymorphs
Authors of publication	Carter, Damien J.; Raiteri, Paolo; Barnard, Keith R.; Gielink, Rhian; Mocerino, Mauro; Skelton, Brian W.; Vaughan, Jamila G.; Ogden, Mark I.; Rohl, Andrew L.
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	2207
a	6.2433 ± 0.0004 Å
b	8.0884 ± 0.0006 Å
c	8.6219 ± 0.0007 Å
α	71.541 ± 0.007°
β	79.573 ± 0.006°
γ	85.986 ± 0.006°
Cell volume	406.13 ± 0.05 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	0.0475
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
196238 (current)	2017-05-05	cif/ Adding structures of 7228220, 7228221, 7228222, 7228223 via cif-deposit CGI script.	7228221.cif