Crystallography Open Database

Information card for entry 4124756

Preview

Coordinates	4124756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H56 Cu N6 O7
Calculated formula	C39 H56 Cu N6 O7
SMILES	[Cu]12(N(C(=O)c3cccc([n]13)C(=O)N2c1c(cc(N(=O)=O)cc1C(C)C)C(C)C)c1c(cc(N(=O)=O)cc1C(C)C)C(C)C)O.[N+](CC)(CC)(CC)CC
Title of publication	Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural Variation.
Authors of publication	Dhar, Debanjan; Yee, Gereon M.; Spaeth, Andrew D.; Boyce, David W.; Zhang, Hongtu; Dereli, Büsra; Cramer, Christopher J.; Tolman, William B.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	1
Pages of publication	356 - 368
a	8.5387 ± 0.0004 Å
b	30.5348 ± 0.0014 Å
c	15.3867 ± 0.0007 Å
α	90°
β	101.251 ± 0.0019°
γ	90°
Cell volume	3934.6 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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	0.0411
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
175787 (current)	2016-02-04	cif/ Updating files of 4124756, 4124757, 4124758, 4124759, 4124760, 4124761 Original log message: Adding full bibliography for 4124756--4124761.cif.	4124756.cif
171724	2015-12-24	cif/ Adding structures of 4124756, 4124757, 4124758, 4124759, 4124760, 4124761 via cif-deposit CGI script.	4124756.cif