Information card for entry 7018762

Structure parameters

• Formula: C20 H147 B32 N20 Na O134 V24
• Calculated formula: C20 H124 B32 N20 Na O134 V24
• SMILES: [B]12([O]3[V]45(=O)[O]6[V]73([O]3[V]89([O]%10[V]%11(=O)([O]%12B%13[O]%14[V]%15%16([O]%17[B]%18(O)O[B]%19%20OB(O)O[B]%21([O]5[V]56([O]6[B]%22(O[B]%23%24OB(O[B]%25%26[O]%23[V]3([O]9[B]3([O]([B]%10(OB(O3)O)O%13)[V]3%14(=O)[O]%16[V]9(=O)([O]%253)[O]%18[V]6(=O)([O]%205)[O]%249)O%26)([O]7%22)=O)O)O)=O)O[B]35[O]4[B](OB(O3)O)([O]%11[V]3%12(=O)[O]5[V]%17([O]%19%21)(=O)[O]%153)O2)=O)[O]18)=O)=O)O.C(C[NH3+])[NH3+].C(C[NH3+])[NH3+].[NH3+]CC[NH3+].[NH3+]CC[NH3+].[NH3+]CC[NH3+].[Na+].[B]12([O]3[V]45(=O)[O]6[V]73([O]3[V]89([O]%10[V]%11(=O)([O]%12B%13[O]%14[V]%15%16([O]%17[B]%18(O)O[B]%19%20OB(O)O[B]%21([O]5[V]56([O]6[B]%22(O[B]%23%24OB(O[B]%25%26[O]%23[V]3([O]9[B]3([O]([B]%10(OB(O3)O)O%13)[V]3%14(=O)[O]%16[V]9(=O)([O]%253)[O]%18[V]6(=O)([O]%205)[O]%249)O%26)([O]7%22)=O)O)O)=O)O[B]35[O]4[B](OB(O3)O)([O]%11[V]3%12(=O)[O]5[V]%17([O]%19%21)(=O)[O]%153)O2)=O)[O]18)=O)=O)O.C(C[NH3+])[NH3+].C(C[NH3+])[NH3+].[NH3+]CC[NH3+].[NH3+]CC[NH3+].[NH3+]CC[NH3+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A novel polyoxovanadium borate incorporating an organic amine ligand: synthesis and structure of [V12B16O50(OH)7(en)]7−
• Authors of publication: Sun, Yan-Qiong; Li, Guang-Man; Chen, Yi-Ping
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 5774
• a: 12.451 ± 0.003 Å
• b: 13.754 ± 0.003 Å
• c: 22.913 ± 0.005 Å
• α: 77.77 ± 0.03°
• β: 89.49 ± 0.03°
• γ: 67.38 ± 0.03°
• Cell volume: 3528.4 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0993
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2384
• Weighted residual factors for all reflections included in the refinement: 0.25
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No