Information card for entry 7130749

Structure parameters

• Formula: C38 H58 N3 Nb P2
• Calculated formula: C38 H58 N3 Nb P2
• SMILES: [Nb]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)(N(c1cc(cc(c1)C)C)C(C)(C)C)#N
• Title of publication: Ligand Non-Innocence Allows Isolation of a Neutral and Terminal Niobium Nitride
• Authors of publication: Senthil, Shuruthi; Kwon, Seongyeon; Lim, Hoyoung; Gau, Michael; Baik, Mu-Hyun; Mindiola, Daniel J.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.0304 ± 0.0003 Å
• b: 13.4804 ± 0.0003 Å
• c: 14.121 ± 0.0003 Å
• α: 101.554 ± 0.002°
• β: 111.506 ± 0.002°
• γ: 99.442 ± 0.002°
• Cell volume: 2182.89 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No