Information card for entry 4332677

Structure parameters

• Formula: C49 H50 B Fe N P3
• Calculated formula: C49 H50 B Fe N P3
• SMILES: [Fe]12(=NC(C)(C)C)[P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Vibrational Spectroscopy and Analysis of Pseudo-tetrahedral Complexes with Metal Imido Bonds
• Authors of publication: Mehn, Mark P.; Brown, Steven D.; Jenkins, David M.; Peters, Jonas C.; Que, Lawrence
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7417 - 7427
• a: 14.7124 ± 0.0013 Å
• b: 19.0114 ± 0.0017 Å
• c: 15.0887 ± 0.0013 Å
• α: 90°
• β: 96.9378 ± 0.0017°
• γ: 90°
• Cell volume: 4189.5 ± 0.6 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 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: 0.0651
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.614
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No