Information card for entry 7713179

Structure parameters

• Formula: C64 H44 Br8 Fe N8
• Calculated formula: C52 H32 Br8 Fe N8
• SMILES: Brc1c2=C(c3n4[Fe]56([n]2c(c1Br)C(=c1n5c(=C(c2[n]6c(=C(c4c(Br)c3Br)c3ccccc3)c(Br)c2Br)c2ccccc2)c(Br)c1Br)c1ccccc1)([n]1ccn(c1)C)[n]1ccn(c1)C)c1ccccc1
• 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: 13.733 ± 0.005 Å
• b: 15.553 ± 0.006 Å
• c: 15.799 ± 0.006 Å
• α: 86.173 ± 0.007°
• β: 73.994 ± 0.007°
• γ: 77.696 ± 0.008°
• Cell volume: 3169 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1303
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2328
• 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