Information card for entry 4131324

Structure parameters

• Formula: C48 H58 Br Fe N4 Nb P3
• Calculated formula: C48 H58 Br Fe N4 Nb P3
• SMILES: [Nb]12(N([P]([Fe](Br)([P](N1C(C)C)(c1ccccc1)c1ccccc1)[P](N2C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C)=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: 11.6894 ± 0.0005 Å
• b: 18.0344 ± 0.0008 Å
• c: 22.1156 ± 0.001 Å
• α: 90°
• β: 92.853 ± 0.002°
• γ: 90°
• Cell volume: 4656.4 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for all reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No