Information card for entry 2241690

Structure parameters

• Chemical name: 7,8,17,18-Tetrabromo-5,10,15,20-tetraphenylporphyrin
• Formula: C44 H26 Br4 N4
• Calculated formula: C44 H26 Br4 N4
• SMILES: n1c2c(c(Br)c1=C(c1ccccc1)c1[nH]c(cc1)C(=c1nc(c(c1Br)Br)C(=c1[nH]c(=C2c2ccccc2)cc1)c1ccccc1)c1ccccc1)Br
• 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: 13.883 ± 0.003 Å
• b: 6.7448 ± 0.0013 Å
• c: 19.11 ± 0.004 Å
• α: 90°
• β: 102 ± 0.03°
• γ: 90°
• Cell volume: 1750.3 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No