Information card for entry 1565133

Structure parameters

• Chemical name: FeTEsP
• Formula: C88 H76 Cl2 Fe2 N12 O13
• Calculated formula: C88 H72 Fe2 N8 O17
• SMILES: [Fe]123(O[Fe]456[n]7c8ccc7=Cc7n5c(c(c7C(=O)OCC)C(=O)OCC)C(=c5[n]4c(c(C(=O)OCC)c5C(=O)OCC)C=c4n6c(=C8c5ccccc5)cc4)c4ccccc4)n4c5c(C(=O)OCC)c(c4C=c4[n]1c(C(=c1n2c(=Cc2[n]3c(=C5c3ccccc3)c(C(=O)OCC)c2C(=O)OCC)cc1)c1ccccc1)cc4)C(=O)OCC
• Title of publication: O₂ reduction by iron porphyrins with electron withdrawing groups: to scale or not to scale.
• Authors of publication: Amanullah, Sk; Saha, Paramita; Dey, Abhishek
• Journal of publication: Faraday discussions
• Year of publication: 2022
• Journal volume: 234
• Journal issue: 0
• Pages of publication: 143 - 158
• a: 8.0718 ± 0.0009 Å
• b: 26.641 ± 0.003 Å
• c: 36.191 ± 0.004 Å
• α: 90°
• β: 95.657 ± 0.004°
• γ: 90°
• Cell volume: 7744.6 ± 1.5 ų
• Cell temperature: 110.17 K
• Ambient diffraction temperature: 110.17 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No