Information card for entry 7112004

Structure parameters

• Formula: C56 H122 N6 Na6 O84 P8 V10
• Calculated formula: C55.9968 H31.9968 N6 Na6 O82 P8 V10
• SMILES: c12ccc(cc1)C#Cc1ccc(P3(=O)O[V]45(OP6(=O)c7ccc(cc7)C#Cc7ccc(cc7)P7(=O)O[V]89(=O)[O]%10[V]%11%12(=O)[O]%13[V]%14%15(=O)[O]%11[V]%10(=O)(OP2(=O)O8)OP(=O)(c2ccc(cc2)C#Cc2ccc(P8(=O)O[V]%10%11(=O)[O]%16[V](O6)(OP(=O)(c6ccc(cc6)C#Cc6ccc(cc6)P(=O)(O[V]%13(=O)([O]9%12)O7)O%15)O%10)([O]4[V]4%16(=O)[O]%11[V](O8)(O3)([O]54)=O)=O)cc2)O%14)=O)cc1.O.O.O.O.[N-]=N#N.O.O.[Na+].O.O.[Na+]O.O.O.O.O.[Na+].O.O.O.O.O.O.O.[N-]=N#N.O.O.O.O.[Na+].O.O.O.O.O.O.O.[Na+].[Na+].O.O.O.O.O.O.O.O.O
• Title of publication: Homologous size-extension of hybrid vanadate capsules - solid state structures, solution stability and surface deposition
• Authors of publication: Mariyatra B. Mahimaidoss; Sergey A. Krasnikov; Lukas Reck; Camelia I. Onet; John M. Breen; Nianyong Zhu; Bartosz Marzec; Igor V. Shvets; Wolfgang Schmitt
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2265
• a: 12.4314 ± 0.0006 Å
• b: 12.4314 ± 0.0006 Å
• c: 43.467 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6717.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 128
• Hermann-Mauguin space group symbol: P 4/m n c
• Hall space group symbol: -P 4 2n
• Residual factor for all reflections: 0.1088
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2647
• Weighted residual factors for all reflections included in the refinement: 0.281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No