Information card for entry 4076519

Structure parameters

• Formula: C64 H82 Fe N P2
• Calculated formula: C64 H82 Fe N P2
• SMILES: [Fe]12([P](=C(c3[n]2c(C(=[P]1c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)c1ccccc1)ccc3)c1ccccc1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)c1c(cc(cc1C)C)C
• Title of publication: Redox Chemistry of Bis(phosphaethenyl)pyridine Iron Complexes
• Authors of publication: Nakajima, Yumiko; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 2009
• a: 18.96 ± 0.004 Å
• b: 10.792 ± 0.002 Å
• c: 27.945 ± 0.006 Å
• α: 90°
• β: 99.235 ± 0.004°
• γ: 90°
• Cell volume: 5644 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.1488
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.2337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No