Information card for entry 2241691

Structure parameters

• Chemical name: 7,8,17,18-Tetrabromo-5,10,15,20-tetraphenylporphyrin(2+) bis(perchlorate) dichloromethane trisolvate
• Formula: C47 H34 Br4 Cl8 N4 O8
• Calculated formula: C47 H34 Br4 Cl8 N4 O8
• SMILES: Brc1c2C(=c3[nH+]c(C(=c4[nH]c(c(Br)c4Br)=C(c4[nH+]c(cc4)=C(c([nH]2)c1Br)c1ccccc1)c1ccccc1)c1ccccc1)cc3)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClCCl.ClCCl.ClCCl
• Title of publication: Ring-strain release in neutral and dicationic 7,8,17,18-tetrabromo-5,10,15,20-tetraphenylporphyrin: crystal structures of C~44~H~26~Br~4~N~4~ and C~44~H~28~Br~4~N~4~^2+^·2ClO~4~^{-^}·3CH~2~Cl~2~
• Authors of publication: Scheidt, W. Robert; Duval, Hugues F.; Oliver, Allen G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 824 - 828
• a: 12.903 ± 0.003 Å
• b: 13.761 ± 0.003 Å
• c: 14.876 ± 0.003 Å
• α: 90°
• β: 96.67 ± 0.03°
• γ: 90°
• Cell volume: 2623.5 ± 1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes