Information card for entry 7030975

Structure parameters

• Formula: C106 H105 Cl N2 O20 P4 V4
• Calculated formula: C106 H105 Cl N2 O20 P4 V4
• SMILES: [V]123(=O)[O]=P(OC)(O[V]4([O]=P(O[V]5(=O)([O]=P(OC)(O[V]([O]=P(OC)(O1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(=O)(O5)O2)C(c1ccccc1)(c1ccccc1)c1ccccc1)O4)(OC)C(c1ccccc1)(c1ccccc1)c1ccccc1)(=O)O3)C(c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[nH]1c(C)cc([nH+]1)C.Cc1ccccc1.c1ccccc1C.c1ccccc1C
• 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: 16.502 ± 0.005 Å
• b: 32.938 ± 0.005 Å
• c: 39.238 ± 0.005 Å
• α: 90°
• β: 98.39 ± 0.005°
• γ: 90°
• Cell volume: 21099 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1959
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2282
• Weighted residual factors for all reflections included in the refinement: 0.2796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No