Crystallography Open Database

Information card for entry 1548691

Preview

Coordinates	1548691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.02 H45.02 Cl3.06 Cu N7 O6
Calculated formula	C49 H44 Cu N7 O6
SMILES	[Cu]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2[n]1c(c4cc5N(=O)=O)cc2N(=O)=O)c1ccc(cc1)C(C)(C)C)cc3)c1ccc(cc1)C(C)(C)C)c(N(=O)=O)c6)c1ccc(cc1)C(C)(C)C
Title of publication	Copper beta-trinitrocorrolates
Authors of publication	Manuela Stefanelli; Sara Nardis; Frank R. Fronczek; Kevin M. Smith; Roberto Paolesse
Journal of publication	Journal of Porphyrins and Phthalocyanines
Year of publication	2013
Journal volume	17
Pages of publication	440
a	23.7684 ± 0.0015 Å
b	27.1189 ± 0.0015 Å
c	19.3749 ± 0.0019 Å
α	90°
β	124.292 ± 0.003°
γ	90°
Cell volume	10317.7 ± 1.4 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.178
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.2233
Weighted residual factors for all reflections included in the refinement	0.2524
Goodness-of-fit parameter for all reflections included in the refinement	0.884
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
205247 (current)	2018-01-16	cif/ Adding structures of 1548691 via cif-deposit CGI script.	1548691.cif