Information card for entry 4333430

Structure parameters

• Formula: C66 H62 Cl2 O14 V4
• Calculated formula: C66 H62 Cl2 O14 V4
• SMILES: C1=C(c2ccccc2)O[V]23([O]=C1c1ccccc1)([O](C)[V]145(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)[O]([V]16(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)([O]5([V]1(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)([O]2C)([O]34C)[O]6C)C)Cl)C)Cl
• Title of publication: Synthesis, structural, and magnetic studies on a redox family of tetrametallic vanadium clusters: {VIV4}, {VIII2VIV2}, and {VIII4} butterfly complexes.
• Authors of publication: Tidmarsh, Ian S.; Scales, Emma; Brearley, Paul R.; Wolowska, Joanna; Sorace, Lorenzo; Caneschi, Andrea; Laye, Rebecca H.; McInnes, Eric J. L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9743 - 9753
• a: 10.7183 ± 0.0016 Å
• b: 25.3971 ± 0.0018 Å
• c: 11.8682 ± 0.0011 Å
• α: 90°
• β: 108.142 ± 0.011°
• γ: 90°
• Cell volume: 3070.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.054
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No