Information card for entry 1571779

Structure parameters

• Chemical name: Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III)
• Formula: C84 H52 Cl Fe N12 O4
• Calculated formula: C84 H52 Cl Fe N12 O4
• SMILES: c12=C(c3ccc4C(=c5ccc6C(=c7ccc8=C(c(cc1)[n]2[Fe](n78)(Cl)(n34)[n]56)c1ccccc1NC(=O)c1cc2ncccc2cc1)c1ccccc1NC(=O)c1ccc2cccnc2c1)c1ccccc1NC(=O)c1cc2ncccc2cc1)c1ccccc1NC(=O)c1ccc2cccnc2c1
• Title of publication: Chlorido[5,10,15,20-tetrakis(quinoline-7-carboxamido)porphinato]iron(III)
• Authors of publication: Yang, Jun; Zhang, Cuijuan; Chu, Jiaxiang
• Journal of publication: IUCrData
• Year of publication: 2024
• Journal volume: 9
• Journal issue: 6
• Pages of publication: x240496
• a: 23.1771 ± 0.0019 Å
• b: 12.7959 ± 0.001 Å
• c: 22.5404 ± 0.0016 Å
• α: 90°
• β: 100.332 ± 0.003°
• γ: 90°
• Cell volume: 6576.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0422
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No