Information card for entry 4102690

Structure parameters

• Formula: C61 H77 Br2 Fe N P2
• Calculated formula: C61 H77 Br2 Fe N P2
• SMILES: c12cccc3C(=[P](c4c(cc(cc4C(C)(C)C)C(C)(C)C)C(C)(C)C)[Fe](Br)(Br)([P](=C1c1ccccc1)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)[n]23)c1ccccc1.c1ccccc1
• Title of publication: Electronic Structure of Four-Coordinate Iron(I) Complex Supported by a Bis(phosphaethenyl)pyridine Ligand
• Authors of publication: Yumiko Nakajima; Yoshihide Nakao; Shigeyoshi Sakaki; Yoshinori Tamada; Teruo Ono; Fumiyuki Ozawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9934 - 9936
• a: 9.304 ± 0.006 Å
• b: 24.02 ± 0.015 Å
• c: 27.949 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6246 ± 7 ų
• Cell temperature: 283 ± 2 K
• Ambient diffraction temperature: 283 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.2277
• Residual factor for significantly intense reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.2968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No