Information card for entry 4104774

Structure parameters

• Formula: C114 H112 B2 Fe2 N4 P6
• Calculated formula: C114 H112 B2 Fe2 N4 P6
• SMILES: [Fe]1234([NH2][NH2][Fe]567([NH]1[NH]25)[P](c1ccccc1)(c1ccccc1)C[B](c1ccccc1)(C[P]6(c1ccccc1)c1ccccc1)C[P]7(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)C[B](c1ccccc1)(C[P]3(c1ccccc1)c1ccccc1)C[P]4(c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 13.8645 ± 0.0003 Å
• b: 16.9859 ± 0.0003 Å
• c: 20.7527 ± 0.0004 Å
• α: 97.901 ± 0.001°
• β: 99.315 ± 0.001°
• γ: 92.528 ± 0.001°
• Cell volume: 4766.03 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No