Information card for entry 4026700

Structure parameters

• Formula: C46 H45 N5 O6
• Calculated formula: C46 H43 N5 O6
• SMILES: O(C)C(=O)CCc1c(c2nc1=Cc1[nH]c(c(c1CCC(=O)OC)C)C=C1N=C(C=c3[nH]c(=C2)c(c3C=C)C)[C@]2(C1=CC[C@@H]1[C@H]2C(=O)N(c2ccccc2)C1=O)C)C.[nH]1c2C=C3N=C(C=c4[nH]c(=Cc5nc(=Cc1c(c2C)CCC(=O)OC)c(c5C)CCC(=O)OC)c(c4C=C)C)[C@@]1(C3=CC[C@@H]2C(=O)N(C(=O)[C@H]12)c1ccccc1)C
• Title of publication: Chlorin Photosensitizers Sterically Designed To Prevent Self-Aggregation
• Authors of publication: Adjaci F. Uchoa; Kleber T. de Oliveira; Mauricio S. Baptista; Adailton J. Bortoluzzi; Yassuko Iamamoto; Osvaldo A. Serra
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8824 - 8832
• a: 12.0031 ± 0.0013 Å
• b: 23.616 ± 0.003 Å
• c: 28.157 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7981.5 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2681
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.2588
• Weighted residual factors for all reflections included in the refinement: 0.3581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No