Information card for entry 4102691

Structure parameters

• Formula: C59 H81 Br Fe N O P2
• Calculated formula: C59 H81 Br Fe N O P2
• 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: 10.8824 ± 0.0002 Å
• b: 21.4579 ± 0.0005 Å
• c: 24.1065 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5629.2 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No