Information card for entry 7153300

Structure parameters

• Formula: C60 H74 N4 O8
• Calculated formula: C60 H74 N4 O8
• SMILES: c12=C(C3=NC(=C(c4ccc([nH]4)C(=C4[C@H]([C@H](C(=N4)C(=c(cc1)[nH]2)c1ccc(cc1)C(C)C)O)O)c1ccc(cc1)C(C)C)c1ccc(cc1)C(C)C)[C@H]([C@H]3O)O)c1ccc(cc1)C(C)C.OC.OC.OC.OC
• Title of publication: Syntheses, structures, modification, and optical properties of meso-tetraaryl-2,3-dimethoxychlorin, and two isomeric meso-tetraaryl-2,3,12,13-tetrahydroxybacteriochlorins.
• Authors of publication: Samankumara, Lalith P.; Zeller, Matthias; Krause, Jeanette A.; Brückner, Christian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 1951 - 1965
• a: 8.1709 ± 0.001 Å
• b: 11.1196 ± 0.0014 Å
• c: 15.653 ± 0.002 Å
• α: 76.5 ± 0.0017°
• β: 84.662 ± 0.0019°
• γ: 79.07 ± 0.0018°
• Cell volume: 1356 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No