Information card for entry 7710800

Structure parameters

• Formula: C48 H48 N Nb
• Calculated formula: C48 H48 N Nb
• SMILES: [NbH]12345678(=Nc9c(cccc9C)C)([c]9([cH]1[cH]2[cH]3[cH]49)C(c1ccc(cc1)C)c1ccc(cc1)C)[c]1([cH]8[cH]7[cH]6[cH]51)C(c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: A Niobium Pentafulvene Ethylene Complex: Synthesis, Properties and Reaction Pathways
• Authors of publication: de Graaff, Simon; Schwitalla, Kevin; Haaker, Carolin Viola; Bengen, Nina; Schmidtmann, Marc; Beckhaus, Ruediger
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.2019 ± 0.0003 Å
• b: 12.2626 ± 0.0003 Å
• c: 14.31 ± 0.0004 Å
• α: 80.0722 ± 0.0018°
• β: 88.089 ± 0.002°
• γ: 63.2622 ± 0.0018°
• Cell volume: 1881.2 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No