Information card for entry 4111463

Structure parameters

• Formula: C55 H56 B Fe N P3
• Calculated formula: C55 H56 B Fe N P3
• SMILES: [Fe]12(=NC34CC5CC(C3)CC(C4)C5)[P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ground-State Singlet L3Fe-(μ-N)-FeL3 and L3Fe(NR) Complexes Featuring Pseudotetrahedral Fe(II) Centers
• Authors of publication: Steven D. Brown; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1913 - 1923
• a: 16.4143 ± 0.0015 Å
• b: 14.1225 ± 0.0013 Å
• c: 20.7686 ± 0.0019 Å
• α: 90°
• β: 109.186 ± 0.002°
• γ: 90°
• Cell volume: 4547 ± 0.7 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No