Information card for entry 7017703

Structure parameters

• Formula: C44 H64 Cl12 N16 O16 P4 V4
• Calculated formula: C44 H64 Cl12 N16 O16 P4 V4
• SMILES: c1(cc(C)[nH][n]1[V]12([n]3c(cc(C)[nH]3)C)(=O)[O]=P3(C(Cl)(Cl)Cl)O[V]4([n]5c(cc(C)[nH]5)C)([n]5c(cc(C)[nH]5)C)(=O)[O]=P5(C(Cl)(Cl)Cl)O[V]([n]6c(cc(C)[nH]6)C)([n]6c(cc(C)[nH]6)C)([O]=P(C(Cl)(Cl)Cl)(O[V]([n]6c(cc(C)[nH]6)C)([n]6c(cc(C)[nH]6)C)(O3)(O5)=O)O1)(=O)[O]=P(C(Cl)(Cl)Cl)(O4)O2)C
• 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: 15.595 ± 0.004 Å
• b: 15.799 ± 0.003 Å
• c: 30.128 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7423 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No