Information card for entry 7211593

Structure parameters

• Formula: C32 H34 Cu2 N4 O20 P6
• Calculated formula: C32 H34 Cu2 N4 O20 P6
• SMILES: c1cccc2c3[n]([Cu]4([n]12)([OH2])[O]=P(c1cc(cc(c1)P(=O)([O-])O)P(=O)(O)O)(O)O[Cu]1([n]2c(c5[n]1cccc5)cccc2)([O]=P(c1cc(cc(c1)P(=O)([O-])O)P(=O)(O)O)(O)O4)[OH2])cccc3
• Title of publication: Hydrothermal chemistry of vanadium oxides with aromatic di- and tri-phosphonates in the presence of secondary metal copper(II) cationic complex subunits
• Authors of publication: DeBurgomaster, Paul; Ouellette, Wayne; Liu, Hongxue; O'Connor, Charles J.; Zubieta, Jon
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 446
• a: 10.114 ± 0.002 Å
• b: 10.753 ± 0.002 Å
• c: 11.13 ± 0.002 Å
• α: 114.17 ± 0.03°
• β: 105.57 ± 0.03°
• γ: 104.01 ± 0.03°
• Cell volume: 974.8 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No