Crystallography Open Database

Information card for entry 4515150

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Coordinates	4515150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 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	6.95 ± 0.008 Å
b	12.601 ± 0.01 Å
c	13.48 ± 0.013 Å
α	69.33 ± 0.03°
β	83.01 ± 0.04°
γ	83.13 ± 0.06°
Cell volume	1092.6 ± 1.9 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	0.0417
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56087 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220258 (current)	2019-10-28	cif/ Adding structures of 4515150 via cif-deposit CGI script.	4515150.cif