Information card for entry 4076521

Structure parameters

• Formula: C56 H73 Fe N P2
• Calculated formula: C56 H73 Fe N P2
• SMILES: [P]1(=C(c2[n]3[Fe]41[P](=C(c3ccc2)c1ccccc1)(C)CC(c1c4c(cc(c1)C(C)(C)C)C(C)(C)C)(C)C)c1ccccc1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(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: 41.171 ± 0.011 Å
• b: 9.514 ± 0.003 Å
• c: 27.1 ± 0.015 Å
• α: 90°
• β: 107.47 ± 0.015°
• γ: 90°
• Cell volume: 10125 ± 7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2254
• Residual factor for significantly intense reflections: 0.1195
• Weighted residual factors for significantly intense reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.3277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No