Information card for entry 2242789

Structure parameters

• Chemical name: 2,2'-Methylenebis(isoindoline-1,3-dione)
• Formula: C17 H10 N2 O4
• Calculated formula: C17 H10 N2 O4
• SMILES: O=C1N(C(=O)c2c1cccc2)CN1C(=O)c2ccccc2C1=O
• Title of publication: Conformational dimorphism of 2,2'-methylenebis(isoindoline-1,3-dione)
• Authors of publication: Chia, Tze Shyang; Kwong, Huey Chong; Sim, Ai Jia; Ng, Weng Zhun; Wong, Qin Ai; Chidan Kumar, C. S.; Quah, Ching Kheng; Arafath, Md. Azharul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 49 - 52
• a: 26.296 ± 0.005 Å
• b: 7.9996 ± 0.0015 Å
• c: 16.987 ± 0.004 Å
• α: 90°
• β: 129.165 ± 0.01°
• γ: 90°
• Cell volume: 2770.5 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1471
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes