Information card for entry 4033583

Structure parameters

• Formula: C20 H17 N5 O6
• Calculated formula: C20 H17 N5 O6
• SMILES: C1(=O)N(C(=O)C(C(=O)N1C)=C1c2ccccc2C(=C2C(=O)N(C(=O)N(C2=O)C)C)N1)C
• Title of publication: 1,3-Diylideneisoindolines: Synthesis, Structure, Redox, and Optical Properties.
• Authors of publication: Zatsikha, Yuriy V.; Schrage, Briana R.; Meyer, Julia; Nemykin, Victor N.; Ziegler, Christopher J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 10
• Pages of publication: 6217 - 6222
• a: 38.945 ± 0.002 Å
• b: 4.5998 ± 0.0003 Å
• c: 26.6918 ± 0.0016 Å
• α: 90°
• β: 133.009 ± 0.002°
• γ: 90°
• Cell volume: 3496.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No