Information card for entry 4131322

Structure parameters

• Formula: C48 H60 Fe N3 Nb P4
• Calculated formula: C48 H60 Fe N3 Nb P4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)N(C(C)C)[Nb]23[Fe]1([P](C)(C)C)([P](c1ccccc1)(c1ccccc1)N3C(C)C)[P](c1ccccc1)(c1ccccc1)N2C(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: 21.1756 ± 0.0007 Å
• b: 21.1756 ± 0.0007 Å
• c: 21.1756 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9495.3 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No