Crystallography Open Database

Information card for entry 4340177

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Structure parameters

Formula	C48 H44 Cu2 N6 O14 P2
Calculated formula	C48 H44 Cu2 N6 O14 P2
SMILES	c12cc(cc[n]1[Cu]1([O]=P(O[Cu]3([n]4ccc(cc4c4cc(cc[n]34)C)C)([O]=P(O1)(Oc1ccccc1)Oc1ccccc1)ON(=O)=O)(Oc1ccccc1)Oc1ccccc1)(ON(=O)=O)[n]1ccc(cc21)C)C
Title of publication	Dinuclear copper(II) complexes with {Cu2(mu-hydroxo)bis(mu-carboxylato)}+ cores and their reactions with sugar phosphate esters: A substrate binding model of fructose-1,6-bisphosphatase.
Authors of publication	Kato, Merii; Tanase, Tomoaki; Mikuriya, Masahiro
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	7
Pages of publication	2925 - 2941
a	11.384 ± 0.002 Å
b	19.612 ± 0.002 Å
c	11.21 ± 0.001 Å
α	90°
β	105.062 ± 0.004°
γ	90°
Cell volume	2416.8 ± 0.5 Å³
Cell temperature	153.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.176
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4340177.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4340177.cif
118658	2014-06-30	cif/ Adding structures of 4340167, 4340168, 4340169, 4340170, 4340171, 4340172, 4340173, 4340174, 4340175, 4340176, 4340177, 4340178, 4340179, 4340180 via cif-deposit CGI script.	4340177.cif