Information card for entry 4334369

Structure parameters

• Formula: C40 H42 B F20 Fe N3 P4
• Calculated formula: C40 H42 B F20 Fe N3 P4
• SMILES: [FeH]12([N]#N)([P](CC)(CC)CN(C)C[P]1(CC)CC)[P](C)(C)C[P]2(C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Protonation of Ferrous Dinitrogen Complexes Containing a Diphosphine Ligand with a Pendent Amine
• Authors of publication: Zachariah M. Heiden; Shentan Chen; Michael T. Mock; William G. Dougherty; W. Scott Kassel; Roger Rousseau; R. Morris Bullock
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4026 - 4039
• a: 17.1436 ± 0.0012 Å
• b: 13.5251 ± 0.0009 Å
• c: 19.9083 ± 0.0013 Å
• α: 90°
• β: 90.706 ± 0.004°
• γ: 90°
• Cell volume: 4615.8 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No