Information card for entry 7109151

Structure parameters

• Formula: C23 H15 Br N2 O4
• Calculated formula: C23 H15 Br N2 O4
• SMILES: c1(ccc(cc1)N1C(=O)c2c(C1=O)c1c3ccccc3ccn1c2C(=O)OCC)Br
• 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: 7.854 ± 0.003 Å
• b: 20.136 ± 0.008 Å
• c: 12.952 ± 0.005 Å
• α: 90°
• β: 106.591 ± 0.007°
• γ: 90°
• Cell volume: 1963.1 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0923
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No