Information card for entry 7153302

Structure parameters

• Formula: C46 H36 N4 O2
• Calculated formula: C46 H36 N4 O2
• SMILES: N1=C2[C@H]([C@@H](OC)C1=C(c1[nH]c(C(=c3nc(C(=c4[nH]c(=C2c2ccccc2)cc4)c2ccccc2)cc3)c2ccccc2)cc1)c1ccccc1)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: 14.3828 ± 0.0004 Å
• b: 10.2429 ± 0.0003 Å
• c: 24.0675 ± 0.0007 Å
• α: 90°
• β: 98.089 ± 0.001°
• γ: 90°
• Cell volume: 3510.39 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No