Information card for entry 7018129

Structure parameters

• Formula: C46 H106 As4 N6 Na9 O59 V5
• Calculated formula: C46 H56 As4 N6 Na9 O59 V5
• SMILES: [As]1(O[V]23([O]4[V]5([O]6[V]74([O]4[V]([O]27)(=O)(O[As](=O)(O[V]64(=O)O[As](O5)(=O)c2ccc(cc2)C(=O)[O-])c2ccc(C(=O)[O-])cc2)O1)=O)(=O)O[As](O3)(=O)c1ccc(cc1)C(=O)[O-])=O)(=O)c1ccc(C(=O)[O-])cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].N(C)(C)C=O.N(C)(C)C=O.N(C)(C)C=O.N(C)(C=O)C.N(C=O)(C)C.N(C=O)(C)C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.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: 18.026 ± 0.004 Å
• b: 23.202 ± 0.005 Å
• c: 26.312 ± 0.009 Å
• α: 90°
• β: 121.29 ± 0.02°
• γ: 90°
• Cell volume: 9404 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.3066
• Weighted residual factors for all reflections included in the refinement: 0.3785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No