Crystallography Open Database

Information card for entry 4301103

Preview

Coordinates	4301103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H78 Cl2 Cu3 N6 O21 P2
Calculated formula	C59 H78 Cl2 Cu3 N6 O21 P2
SMILES	[Cu]12([n]3c(c4[n]2cccc4)cccc3)([O]=P2(O[Cu]3([n]4c(c5[n]3cccc5)cccc4)([O]=P(O1)(O[Cu]1([n]3c(c4[n]1cccc4)cccc3)(O2)[OH]C)Oc1c(cccc1C(C)C)C(C)C)[OH]C)Oc1c(cccc1C(C)C)C(C)C)[OH]C.OC.OC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Di-, Tri-, Tetra-, and Hexanuclear Copper(II) Mono-organophosphates: Structure and Nuclearity Dependence on the Choice of Phosphorus Substituents and Auxiliary N-Donor Ligands
Authors of publication	Ramaswamy Murugavel; Subramaniam Kuppuswamy; Amarendra Nath Maity; Mayank Pratap Singh
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	183 - 192
a	13.4608 ± 0.0003 Å
b	13.8104 ± 0.0004 Å
c	35.7174 ± 0.0009 Å
α	90°
β	92.906 ± 0.003°
γ	90°
Cell volume	6631.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0725
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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