Crystallography Open Database

Information card for entry 4124761

Preview

Coordinates	4124761.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	14105f
Formula	C34 H54 Cu N3 Na O5
Calculated formula	C34 H54 Cu N3 Na O5
SMILES	c1(c(cccc1C(C)C)C(C)C)N1C(=O)[C@@H]2[N]3(C)[Cu]1(O)N(C(=O)[C@@H]3CCC2)c1c(C(C)C)cccc1C(C)C.[Na+].OC.CO
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	10.565 ± 0.0005 Å
b	13.5339 ± 0.0006 Å
c	14.0295 ± 0.0006 Å
α	94.545 ± 0.001°
β	106.021 ± 0.001°
γ	102.985 ± 0.001°
Cell volume	1857.31 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286259 (current)	2023-09-07	cif/4 Fixing Z values and formulae	4124761.cif
175787	2016-02-04	cif/ Updating files of 4124756, 4124757, 4124758, 4124759, 4124760, 4124761 Original log message: Adding full bibliography for 4124756--4124761.cif.	4124761.cif
171724	2015-12-24	cif/ Adding structures of 4124756, 4124757, 4124758, 4124759, 4124760, 4124761 via cif-deposit CGI script.	4124761.cif