Crystallography Open Database

Information card for entry 4318802

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Structure parameters

Common name	02127
Chemical name	LCuPy
Formula	C34 H46 Cu N3
Calculated formula	C34 H46 Cu N3
SMILES	CC1=CC(=[N]([Cu](N1c1c(cccc1C(C)C)C(C)C)[n]1ccccc1)c1c(cccc1C(C)C)C(C)C)C
Title of publication	Toward Synthetic Analogues of Linked Redox and Catalytic Multimetal Sites in Proteins: A Model of the Histidine-Cysteine Bridged Dicopper Array
Authors of publication	Way-Zen Lee; William B. Tolman
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5656 - 5658
a	10.5191 ± 0.0006 Å
b	10.5191 ± 0.0006 Å
c	28.825 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3189.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4318802.cif
179268	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/88.	4318802.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318802.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318802.cif
15526	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318802 via cif-deposit CGI script.	4318802.cif