Crystallography Open Database

Information card for entry 4515151

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Coordinates	4515151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 Cu N6 O2
Calculated formula	C24 H20 Cu N6 O2
SMILES	[Cu]12([N](=NN(O1)c1ccccc1)c1ccccc1)ON(N=[N]2c1ccccc1)c1ccccc1
Title of publication	Supramolecular Similarity in Polymorphs: Use of Similarity Indices (I<sup>X</sup>).
Authors of publication	Salbego, Paulo R. S.; Bender, Caroline R.; Orlando, Tainára; Moraes, Guilherme A.; Copetti, João P P; Weimer, Gustavo H.; Bonacorso, Helio G.; Zanatta, Nilo; Hoerner, Manfredo; Martins, Marcos A. P.
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	6
Pages of publication	9697 - 9709
a	5.3076 ± 0.0002 Å
b	22.0688 ± 0.0009 Å
c	9.7098 ± 0.0004 Å
α	90°
β	103.682 ± 0.001°
γ	90°
Cell volume	1105.06 ± 0.08 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1611
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.2029
Weighted residual factors for all reflections included in the refinement	0.2387
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
220259 (current)	2019-10-28	cif/ Adding structures of 4515151 via cif-deposit CGI script.	4515151.cif