Information card for entry 7017704

Structure parameters

• Formula: C36 H68 N8 O16 P4 V4
• Calculated formula: C36 H68 N8 O16 P4 V4
• SMILES: c1(C)cc(C)[nH][n]1[V]12(=O)[O]=P3(C(C)(C)C)O[V]4([n]5c(cc(C)[nH]5)C)([O]=P5(C(C)(C)C)O[V]([n]6c(C)cc(C)[nH]6)(O3)(=O)[O]=P(C(C)(C)C)(O[V]([n]3c(cc(C)[nH]3)C)(O5)([O]=P(C(C)(C)C)(O4)O2)=O)O1)=O
• Title of publication: Distorted cubic tetranuclear vanadium(IV) phosphonate cages: double-four-ring (D4R) containing transition metal ion phosphonate cages.
• Authors of publication: Chandrasekhar, Vadapalli; Dey, Atanu; Senapati, Tapas; Sañudo, E Carolina
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 3
• Pages of publication: 799 - 803
• a: 14.365 ± 0.004 Å
• b: 12.815 ± 0.003 Å
• c: 30.31 ± 0.003 Å
• α: 90°
• β: 90.245 ± 0.005°
• γ: 90°
• Cell volume: 5580 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No