Information card for entry 4107438

Structure parameters

• Formula: C58 H86 N O19 V6
• Calculated formula: C58 H84 N O19 V6
• SMILES: [V]1234([O]5678[V]9%10%11(=O)[O]([V]%12%135(=O)[O]1c1c5cc(cc1Cc1c%14[O]2[V]6(=O)([O]9C)([O]%13C)[O]([V]27(=O)([O]3c3c(Cc%14cc(c1)C(C)(C)C)cc(cc3Cc1c([O]4[V]8(=O)([O]%11C)([O]%12C)[O]2C)c(cc(c1)C(C)(C)C)C5)C(C)(C)C)[O]%10C)C)C(C)(C)C)C)OC.n1ccccc1
• Title of publication: A Mixed-Valence Polyoxovanadate(III,IV) Cluster with a Calixarene Cap Exhibiting Ferromagnetic V(III)-V(IV) Interactions
• Authors of publication: Christophe Aronica; Guillaume Chastanet; Ekaterina Zueva; Serguei A. Borshch; Juan M. Clemente-Juan; Dominique Luneau
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2365 - 2371
• a: 15.798 ± 0.005 Å
• b: 15.555 ± 0.005 Å
• c: 28.662 ± 0.005 Å
• α: 90°
• β: 104.676 ± 0.005°
• γ: 90°
• Cell volume: 6814 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.1596
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections: 0.1208
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No