Information card for entry 2202816

Structure parameters

• Formula: C36 H22 N4
• Calculated formula: C36 H22 N4
• SMILES: c12ccccc1c1nc2=Cc2[nH]c(C=c3c4c(c(n3)C=c3[nH]c(=C1)c1ccccc31)cccc4)c1ccccc21
• Title of publication: 29<i>H</i>,31<i>H</i>-Tetrabenzo[<i>b</i>,<i>g</i>,<i>l</i>,<i>q</i>]porphin
• Authors of publication: Aramaki, Shinji; Mizuguchi, Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1556 - o1558
• a: 12.405 ± 0.001 Å
• b: 6.591 ± 0.0007 Å
• c: 14.927 ± 0.001 Å
• α: 90°
• β: 101.445 ± 0.008°
• γ: 90°
• Cell volume: 1196.18 ± 0.18 ų
• Cell temperature: 93.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.334
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes