Information card for entry 7109150

Structure parameters

• Formula: C23 H18 N2 O4
• Calculated formula: C23 H18 N2 O4
• SMILES: n12c(c3ccccc3CC1)c1c(c2C(=O)OCC)C(=O)N(C1=O)c1ccccc1
• Title of publication: C60-Bodipy dyad triplet photosensitizers as organic photocatalysts for photocatalytic tandem oxidation/[3+2] cycloaddition reactions to prepare pyrrolo[2,1-a]isoquinoline
• Authors of publication: Ling Huang; Jianzhang Zhao
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3751
• a: 7.313 ± 0.002 Å
• b: 24.203 ± 0.007 Å
• c: 10.898 ± 0.003 Å
• α: 90°
• β: 106.903 ± 0.004°
• γ: 90°
• Cell volume: 1845.6 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1049
• 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