Information card for entry 4516860

Structure parameters

• Formula: C62 H88 Cu4 N8 Na3 O30 P
• Calculated formula: C62 H58 Cu4 N8 Na3 O30 P
• SMILES: C1c2ccccc2C(=O)O[Cu]234[N]1(CC1[O]3[Cu]35(OC(=O)c6c(C[N]3(C1)Cc1[n]5cccc1)cccc6)OP1(O4)=[O][Cu]345[N](CC6C[N]78[Cu]([n]9ccccc9C8)([O]46)(OC(=O)c4c(C7)cccc4)O1)(Cc1ccccc1C(=O)O5)Cc1[n]3cccc1)Cc1[n]2cccc1.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.[Na+].[Na+].O.O
• Title of publication: Inorganic Phosphate and Arsenate within New Tetranuclear Copper and Zinc Complexes: Syntheses, Crystal Structures, Magnetic, Electrochemical, and Thermal Studies.
• Authors of publication: Haldar, Shobhraj; Vijaykumar, Gonela; Carrella, Luca; Batha, Steven; Musie, Ghezai T.; Bera, Manindranath
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 1535 - 1549
• a: 22.9275 ± 0.0011 Å
• b: 10.705 ± 0.0004 Å
• c: 30.4859 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7482.4 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No