Information card for entry 1502396

Structure parameters

• Formula: C23 H13 Cl N2 O5
• Calculated formula: C23 H13 Cl N2 O5
• SMILES: Clc1c2nc3c(nc2c(c2c1C(=O)c1c(C2=O)cccc1)C(=O)OC)ccc(OC)c3
• Title of publication: Quinoxaline-embedded polyacenoquinone esters: synthesis, electronic properties, and crystal structure.
• Authors of publication: Chou, Teh-Chang; Lin, Kuen-Cheng; Kon-no, Masaru; Lee, Chih-Ching; Shinmyozu, Teruo
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4588 - 4591
• a: 8.672 ± 0.002 Å
• b: 11.45 ± 0.003 Å
• c: 18.265 ± 0.005 Å
• α: 90°
• β: 95.833 ± 0.005°
• γ: 90°
• Cell volume: 1804.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0895
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No