Information card for entry 4334370

Structure parameters

• Formula: C43 H65 B Cl Fe N O1.5 P4
• Calculated formula: C41 H61 B Cl Fe N O P4
• SMILES: [Fe]12(Cl)([P](CC)(CC)CN(C)C[P]1(CC)CC)([P](C)(C)C[P]2(C)C)C#[O].[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 19.253 ± 0.003 Å
• b: 9.9426 ± 0.0016 Å
• c: 23.458 ± 0.004 Å
• α: 90°
• β: 99.044 ± 0.005°
• γ: 90°
• Cell volume: 4434.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0739
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No