Information card for entry 4117221

Structure parameters

• Formula: C47.5 H53 F3 Fe N5 O S
• Calculated formula: C96 H110 F6 Fe2 N10 O2 S2
• Title of publication: Cytochrome P-450 Model (Porphinato)(thiolato)iron(III) Complexes with Single and Double NH...S Hydrogen Bonds at the Thiolate Site
• Authors of publication: Norikazu Ueyama; Nami Nishikawa; Yusuke Yamada; Taka-aki Okamura; Akira Nakamura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 12826 - 12827
• a: 13.467 ± 0.004 Å
• b: 14.797 ± 0.006 Å
• c: 12.821 ± 0.005 Å
• α: 103.88 ± 0.03°
• β: 107.71 ± 0.03°
• γ: 65.94 ± 0.02°
• Cell volume: 2202.5 ± 1.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.068
• Goodness-of-fit parameter for significantly intense reflections: 1.83
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No