Information card for entry 4104778

Structure parameters

• Formula: C105 H114 B2 Fe2 N2 P6
• Calculated formula: C105 H114.001 B2 Fe2 N2.001 P6
• SMILES: [Fe]1234([Fe]56(N1)(N2)[P](C[B](c1ccccc1)(C[P]5(c1ccccc1)c1ccccc1)C[P]6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[B](c1ccccc1)(C[P]3(c1ccccc1)c1ccccc1)C[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C1CCCC1.C1CCCC1.C1CCCC1
• Title of publication: Characterization of Structurally Unusual Diiron NxHy Complexes
• Authors of publication: Caroline T. Saouma; Peter Müller; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10358 - 10359
• a: 16.4689 ± 0.0004 Å
• b: 14.2851 ± 0.0003 Å
• c: 37.7006 ± 0.0008 Å
• α: 90°
• β: 101.267 ± 0.001°
• γ: 90°
• Cell volume: 8698.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No