Information card for entry 4077580

Structure parameters

• Formula: C58 H84 Li2 N6 Nb O8
• Calculated formula: C58 H84 Li2 N6 Nb O8
• SMILES: c1ccc2n1[Nb]134(n5c(ccc5)C2c2cccn12)n1cccc1C(c1cccn31)c1n4ccc1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Tri- and Tetravalent and Mixed-Valence Niobium Complexes Supported by a Tripodal Tripyrrolylmethane Trianion
• Authors of publication: Tayebani, Maryam; Conoci, Sabrina; Feghali, Khalil; Gambarotta, Sandro; Yap, Glenn P. A.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 4568
• a: 10.562 ± 0.002 Å
• b: 12.247 ± 0.003 Å
• c: 12.799 ± 0.003 Å
• α: 117.166 ± 0.003°
• β: 90.288 ± 0.004°
• γ: 96.559 ± 0.004°
• Cell volume: 1460.2 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No