Information card for entry 7108448

Structure parameters

• Formula: C62 H105 N2 O17 S V4
• Calculated formula: C62 H105 N2 O17 S V4
• SMILES: [V]1234(Oc5c([O]1[V]167([O]8[V]9(Oc%10c8cc(cc%10C(C)(C)C)C(C)(C)C)([O]26[V]2([O]1c1cc(cc(c1O2)C(C)(C)C)C(C)(C)C)([O]9C)([O]=S(O4)(O7)=O)=O)([O]3C)=O)=O)cc(cc5C(C)(C)C)C(C)(C)C)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.CC#N
• Title of publication: Ortho-substituent induced triradical-containing tetranuclear oxo-vanadium(IV) cluster formation via ligand C-N bond breaking and C-O bond making
• Authors of publication: Samir Ghorai; Chandan Mukherjee
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10180
• a: 25.3631 ± 0.0009 Å
• b: 20.7112 ± 0.0007 Å
• c: 28.6263 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15037.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No