Information card for entry 4000131

Structure parameters

• Formula: C21 H9 N O3
• Calculated formula: C21 H9 N O3
• SMILES: O=C1c2cccc3c2N2c4c1cccc4C(=O)c1c2c(C3=O)ccc1
• Title of publication: Heterotriangulenes-Structure and Properties
• Journal of publication: Chemistry of Materials
• Year of publication: 2002
• a: 3.8947 ± 0.0003 Å
• b: 18.039 ± 0.002 Å
• c: 19.303 ± 0.002 Å
• α: 90°
• β: 92.202 ± 0.003°
• γ: 90°
• Cell volume: 1355.2 ± 0.2 ų
• Cell temperature: 298 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: 0.1194
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No