Information card for entry 4112590

Structure parameters

• Common name: {[PhBPiPr3]Fe}2(?-N2)
• Formula: C54 H97 B2 Fe2 N2 P6
• Calculated formula: C54 H97 B2 Fe2 N2 P6
• SMILES: [N](#[N][Fe]12[P](C[B](c3ccccc3)(C[P]1(C(C)C)C(C)C)C[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)[Fe]12[P](C[B](c3ccccc3)(C[P]1(C(C)C)C(C)C)C[P]2(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: A Tetrahedrally Coordinated L3Fe-Nx Platform that Accommodates Terminal Nitride (FeIV\τbN) and Dinitrogen (FeI-N2-FeI) Ligands
• Authors of publication: Theodore A. Betley; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6252 - 6254
• a: 26.3682 ± 0.0017 Å
• b: 14.3569 ± 0.0009 Å
• c: 32.485 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12297.7 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.645
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No