Information card for entry 4320680

Structure parameters

• Formula: C41 H69 N12 Nb
• Calculated formula: C41 H69 N12 Nb
• SMILES: c1(cc(C(C)(C)C)n2[n]1[Nb]132(n2c(cc([n]12)C(C)(C)C)C(C)(C)C)([n]1nc(nc1C)C)(n1c(cc([n]31)C(C)(C)C)C(C)(C)C)[n]1nc(nc1C)C)C(C)(C)C
• Title of publication: Early Transition Metal Complexes Containing 1,2,4-Triazolato and Tetrazolato Ligands: Synthesis, Structure, and Molecular Orbital Studies
• Authors of publication: Carlos Yélamos; Karl R. Gust; Anwar G. Baboul; Mary Jane Heeg; H. Bernhard Schlegel; Charles H. Winter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6451 - 6462
• a: 14.2966 ± 0.0008 Å
• b: 23.9396 ± 0.0014 Å
• c: 14.75 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5048.3 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.091
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No