Information card for entry 4308447

Structure parameters

• Common name: 04151b
• Formula: C100 H96 B2 Cl2 Fe2 N8 O3
• Calculated formula: C100 H96 B2 Cl2 Fe2 N8 O3
• Title of publication: Iron Coordination Chemistry of Phenylpyruvate: An Unexpected κ3-Bridging Mode That Leads to Oxidative Cleavage of the C2-C3 Bond
• Authors of publication: Tapan K. Paine; Hui Zheng; Lawrence Que
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 474 - 476
• a: 12.1918 ± 0.0018 Å
• b: 16.306 ± 0.002 Å
• c: 22.117 ± 0.003 Å
• α: 89.414 ± 0.003°
• β: 78.086 ± 0.003°
• γ: 87.962 ± 0.003°
• Cell volume: 4299.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No