Information card for entry 4131320

Structure parameters

• Formula: C53 H67 Br Cl Fe N3 Nb O2 P3
• Calculated formula: C53 H67 Br Cl Fe N3 Nb O2 P3
• 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: 21.9571 ± 0.001 Å
• b: 18.7784 ± 0.0009 Å
• c: 25.3992 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10472.6 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 9
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No