Information card for entry 4319636

Structure parameters

• Formula: C32 H64 Cl12 Li2 Nb4 O8
• Calculated formula: C32 H64 Cl12 Li2 Nb4 O8
• SMILES: [Nb]123([Cl][Nb]45([Cl]1[Nb]1([Cl]3)([Cl][Nb]3([Cl]41)([Cl][Li]([Cl]3)([O]1CCCC1)[O]1CCCC1)([Cl]5)[O]1CCCC1)(Cl)[O]1CCCC1)(Cl)[O]1CCCC1)([Cl][Li]([Cl]2)([O]1CCCC1)[O]1CCCC1)[O]1CCCC1
• Title of publication: Preparation and Characterization of a Tetranuclear and Mixed-Valence Nb(II)/Nb(III) Diamagnetic Nb4Cl12Li2(THF)8 Cluster
• Authors of publication: Maryam Tayebani; Ghazar Aharonian; Khalil Feghali; Sandro Gambarotta; Glenn P. A. Yap
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2442 - 2445
• a: 12.763 ± 0.002 Å
• b: 10.989 ± 0.002 Å
• c: 18.517 ± 0.003 Å
• α: 90°
• β: 91.068 ± 0.003°
• γ: 90°
• Cell volume: 2596.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1967
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No