Information card for entry 4312092

Structure parameters

• Common name: (t-butylisocyanide)2Fe(OEPO)
• Formula: C46 H61 Fe N6 O
• Calculated formula: C46 H61 Fe N6 O
• Title of publication: Oxidative Verdoheme Formation and Stabilization by Axial Isocyanide Ligation
• Authors of publication: Sankar Prasad Rath; Marilyn M. Olmstead; Alan L. Balch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7648 - 7655
• a: 13.2105 ± 0.0019 Å
• b: 13.4647 ± 0.0019 Å
• c: 13.5343 ± 0.0019 Å
• α: 90°
• β: 117.046 ± 0.002°
• γ: 90°
• Cell volume: 2144.1 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No