Information card for entry 4101928

Structure parameters

• Formula: C60 H94 N4 Na Nb O10
• Calculated formula: C60 H94 N4 Na Nb O10
• SMILES: N(C(C)(C)C)([Nb](=NC(=O)[O-])(N(C(C)(C)C)c1cc(C)cc(C)c1)N(C(C)(C)C)c1cc(C)cc(C)c1)c1cc(C)cc(C)c1.c1(ccccc1)C.[Na+]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1
• Title of publication: Ligand-Based Reduction of CO2 to CO Mediated by an Anionic Niobium Nitride Complex
• Authors of publication: Jared S. Silvia; Christopher C. Cummins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2169 - 2171
• a: 15.8479 ± 0.0017 Å
• b: 19.368 ± 0.002 Å
• c: 20.954 ± 0.002 Å
• α: 90°
• β: 107.012 ± 0.002°
• γ: 90°
• Cell volume: 6150.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0916
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No