Information card for entry 2210742

Structure parameters

• Chemical name: 3,3'-(1,4-dioxopyrrolo[3,4-c]pyrrole-3,6-diyl)dibenzonitrile dimethylacetamide disolvate
• Formula: C28 H28 N6 O4
• Calculated formula: C28 H28 N6 O4
• SMILES: c1(cc(ccc1)C#N)C1NC(=O)C2=C(c3cc(ccc3)C#N)NC(=O)C=12.N(C(=O)C)(C)C.N(C(=O)C)(C)C
• Title of publication: 3,3'-(1,4-Dioxopyrrolo[3,4-<i>c</i>]pyrrole-3,6-diyl)dibenzonitrile dimethylacetamide disolvate
• Authors of publication: Mizuguchi, Jin; Arai, Ayako
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4382 - o4384
• a: 16.129 ± 0.005 Å
• b: 4.02 ± 0.005 Å
• c: 20.676 ± 0.006 Å
• α: 90°
• β: 105.18 ± 0.02°
• γ: 90°
• Cell volume: 1293.8 ± 1.7 ų
• Cell temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.3471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes