Information card for entry 1502531

Structure parameters

• Formula: C86 H86 Cl18 N8 O4 S
• Calculated formula: C84 H84 Cl12 N8 O4 S
• SMILES: S(=O)(=O)([O-])[O-].ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[nH]1c2c(c3c1c1[nH]c(c(c1c1c3cccc1)C(C)C)c1[nH]c3c(c1C(C)C)c1ccccc1c1c3[nH]c(c1C(C)C)c1[nH]c3c(c1C(C)C)c1ccccc1c1c3[nH]c(c1C(C)C)c1[nH]c3c(c1C(C)C)c1ccccc1c1c3[nH]c2c1C(C)C)C(C)C
• Title of publication: π-Extension in expanded porphyrins: cyclo[4]naphthobipyrrole.
• Authors of publication: Roznyatovskiy, Vladimir V.; Lim, Jong Min; Lynch, Vincent M.; Lee, Byung Sun; Kim, Dongho; Sessler, Jonathan L.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5620 - 5623
• a: 9.1654 ± 0.0014 Å
• b: 24.62 ± 0.002 Å
• c: 39.168 ± 0.003 Å
• α: 90°
• β: 93.635 ± 0.006°
• γ: 90°
• Cell volume: 8820.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2427
• Weighted residual factors for all reflections included in the refinement: 0.2522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.588
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No