Information card for entry 7713176

Structure parameters

• Formula: C56 H36 Br8 Fe N4 O
• Calculated formula: C56 H36 Br8 Fe N4 O
• Title of publication: Modulation of iron spin states in highly distorted iron(III)porphyrin: H-bonding interactions and implications for the hemoproteins
• Authors of publication: Sahoo, Dipankar; Mazumdar, Rakesh; Pramanik, Subhadip; Banerjee, Sayantani; Patra, Ranjan; Rath, Sankar Prasad
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 19.93 ± 0.002 Å
• b: 23.34 ± 0.002 Å
• c: 22.69 ± 0.002 Å
• α: 90°
• β: 99.864 ± 0.003°
• γ: 90°
• Cell volume: 10398.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No