Information card for entry 4312094

Structure parameters

• Common name: [(2,6-xylylisocyanide)2Fe(OEOP)]PF6.0.15CHCl3
• Formula: C53.15 H61.15 Cl0.45 F6 Fe N O P
• Calculated formula: C53.15 H61.15 Cl0.45 F6 Fe N6 O P
• 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: 20.865 ± 0.005 Å
• b: 10.814 ± 0.003 Å
• c: 27.785 ± 0.005 Å
• α: 90°
• β: 126.53 ± 0.012°
• γ: 90°
• Cell volume: 5038 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 8
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1249
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.2041
• Weighted residual factors for all reflections included in the refinement: 0.2224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No