Information card for entry 7153303

Structure parameters

• Formula: C64 H74 Cl8 N4 O16
• Calculated formula: C64 H74 Cl8 N4 O16
• SMILES: C12=C(c3ccc(C(=C4[C@@H]([C@@H](C(=N4)C(=c4ccc(=C(C(=N2)[C@H]([C@H]1OC)OC)c1cc(OC)c(OC)c(OC)c1)[nH]4)c1cc(OC)c(OC)c(OC)c1)OC)OC)c1cc(OC)c(OC)c(OC)c1)[nH]3)c1cc(OC)c(OC)c(OC)c1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 10.8723 ± 0.0015 Å
• b: 12.237 ± 0.003 Å
• c: 14.38 ± 0.002 Å
• α: 108.55 ± 0.003°
• β: 111.4 ± 0.002°
• γ: 95.11 ± 0.003°
• Cell volume: 1642.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No