Information card for entry 4131323

Structure parameters

• Formula: C48 H58 N4 Nb P3
• Calculated formula: C48 H58 N4 Nb P3
• SMILES: [Nb](N(C(C)C)P(c1ccccc1)c1ccccc1)(N(C(C)C)P(c1ccccc1)c1ccccc1)(N(C(C)C)P(c1ccccc1)c1ccccc1)=NC(C)C
• Title of publication: Heterobimetallic Complexes Comprised of Nb and Fe: Isolation of a Coordinatively Unsaturated Nb^III/Fe⁰ Bimetallic Complex Featuring a Nb≡Fe Triple Bond.
• Authors of publication: Culcu, Gursu; Iovan, Diana A.; Krogman, Jeremy P.; Wilding, Matthew J. T.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 28
• Pages of publication: 9627 - 9636
• a: 11.4934 ± 0.001 Å
• b: 11.9662 ± 0.0011 Å
• c: 18.4394 ± 0.0017 Å
• α: 89.741 ± 0.005°
• β: 86.923 ± 0.004°
• γ: 62.315 ± 0.004°
• Cell volume: 2241.8 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0377
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for all reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9798
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No