Information card for entry 2229798

Structure parameters

• Chemical name: Chlorido{5,10,15,20-tetrakis[2-(2,2-dimethylpropanamido)phenyl]porphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''}iron(III) chlorobenzene hemisolvate monohydrate
• Formula: C67 H68.5 Cl1.5 Fe N8 O7
• Calculated formula: C64 H64 Cl Fe N8 O4
• SMILES: c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(cc1)n2[Fe](Cl)(n56)([n]34)[n]78)c1ccccc1NC(=O)C(C)(C)C)c1ccccc1NC(=O)C(C)(C)C)c1ccccc1NC(=O)C(C)(C)C)c1ccccc1NC(=O)C(C)(C)C
• Title of publication: Chlorido{5,10,15,20-tetrakis[2-(2,2-dimethylpropanamido)phenyl]porphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''}iron(III) chlorobenzene hemisolvate monohydrate
• Authors of publication: Dhifet, Mondher; Belkhiria, Mohamed Salah; Daran, Jean-Claude; Nasri, Habib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m460 - m461
• a: 18.069 ± 0.003 Å
• b: 18.069 ± 0.003 Å
• c: 18.919 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6177 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1798
• 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: Yes