Information card for entry 1571778

Structure parameters

• Chemical name: (2,5-Dimethylimidazole){<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''-[porphyrin-5,10,15,20-tetrayltetra(2,1-phenylene)]tetrakis(pyridine-3-carboxamide)}manganese(II) chlorobenzene disolvate
• Formula: C85 H62 Cl2 Mn N14 O4
• Calculated formula: C85 H62 Cl2 Mn N14 O4
• SMILES: [Mn]123([n]4c5ccc4=C(c4n1c(cc4)C(=c1[n]2c(cc1)C(=c1n3c(=C5c2c(cccc2)NC(=O)c2cccnc2)cc1)c1c(cccc1)NC(=O)c1cnccc1)c1c(cccc1)NC(=O)c1cccnc1)c1c(cccc1)NC(=O)c1cnccc1)[n]1cc(C)[nH]c1C.c1cc(ccc1)Cl.c1(ccccc1)Cl
• Title of publication: (2,5-Dimethylimidazole){N,N′,N′′,N′′′-[porphyrin-5,10,15,20-tetrayltetra(2,1-phenylene)]tetrakis(pyridine-3-carboxamide)}manganese(II) chlorobenzene disolvate
• 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: x240497
• a: 30.247 ± 0.004 Å
• b: 13.713 ± 0.002 Å
• c: 17.205 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7136.2 ± 1.6 ų
• Cell temperature: 101.15 K
• Ambient diffraction temperature: 101.15 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2106
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No