Information card for entry 7030974

Structure parameters

• Formula: C71 H66 N6 O12 P2 V3
• Calculated formula: C71 H66 N6 O12 P2 V3
• SMILES: O1P2(C(c3ccccc3)(c3ccccc3)c3ccccc3)=[O][V]3(OP(=[O][V]41(=O)([OH]C)[n]1ccccc1c1[n]4cccc1)(C(c1ccccc1)(c1ccccc1)c1ccccc1)O[V]1(O2)(=O)([OH]C)[n]2c(cccc2)c2cccc[n]12)(=O)([OH]C)[n]1c(cccc1)c1cccc[n]31
• Title of publication: Di-, tri- and tetranuclear molecular vanadium phosphonates: a chloride encapsulated tetranuclear bowl.
• Authors of publication: Sahoo, Dipankar; Suriyanarayanan, Ramakirushnan; Chandrasekhar, Vadapalli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 10898 - 10909
• a: 17.454 ± 0.003 Å
• b: 17.454 ± 0.003 Å
• c: 45.618 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12035 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No