Information card for entry 7018131

Structure parameters

• Formula: C40 H127 N0 Na10 O93.5 P8 V10
• Calculated formula: C40 H24 Na10 O93.5 P8 V10
• SMILES: c12ccc(c3c2cccc3)P2(=O)O[V]34([O]5[V]67([O]8[V]95(=O)OP(=O)(c5c%10c(c(cc5)P5(=O)O[V]%11%12([O]%13[V]%14%15([O]%16[V]%17([O]%14[V]%14%13(=O)OP(=O)(c%13c%18c(c(cc%13)P%13(=O)O[V]([O]36)([O]7[V]8(=O)(O%13)OP(=O)(c3c6ccccc6c(P(=O)(O%14)O%12)cc3)O9)(=O)O2)cccc%18)O%17)(=O)OP1(=O)O[V]%16([O]%11%15)(=O)O5)=O)=O)cccc%10)O4)=O)=O.O.[Na+].O.O.[Na+].O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.O.[Na+].O.[Na+].O.O.O.O.O.O.[Na+].O.[Na+].O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O
• Title of publication: Self-assembly of hybrid organic-inorganic polyoxovanadates: functionalised mixed-valent clusters and molecular cages.
• Authors of publication: Breen, John M.; Clérac, Rodolphe; Zhang, Lei; Cloonan, Suzanne M.; Kennedy, Elaine; Feeney, Martin; McCabe, Thomas; Williams, D. Clive; Schmitt, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 2918 - 2926
• a: 14.9555 ± 0.0015 Å
• b: 15.1182 ± 0.0015 Å
• c: 17.0608 ± 0.0017 Å
• α: 109.381 ± 0.002°
• β: 106.595 ± 0.002°
• γ: 107.314 ± 0.002°
• Cell volume: 3141.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1327
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.2895
• Weighted residual factors for all reflections included in the refinement: 0.3064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No