Information card for entry 7713177

Structure parameters

• Formula: C52 H34 Br8 Cl Fe N4 O6
• Calculated formula: C52 H34 Br8 Cl Fe N4 O6
• SMILES: [Fe]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c(Br)c5Br)c1ccccc1)c(Br)c2Br)c1ccccc1)c(Br)c3Br)c1ccccc1)c(Br)c6Br)c1ccccc1)([OH]C)[OH]C.c1ccccc1.Cl(=O)(=O)(=O)[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: 14.639 ± 0.005 Å
• b: 16.495 ± 0.005 Å
• c: 21.095 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5094 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No