Information card for entry 2239021

Structure parameters

• Chemical name: 1-Dodecylindoline-2,3-dione
• Formula: C20 H29 N O2
• Calculated formula: C20 H29 N O2
• SMILES: CCCCCCCCCCCCN1c2ccccc2C(=O)C1=O
• Title of publication: 1-Dodecylindoline-2,3-dione
• Authors of publication: Qachchachi, Fatima-Zahrae; Ouazzani Chahdi, Fouad; Misbahi, Houria; Bodensteiner, Michael; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o229
• a: 25.2013 ± 0.0007 Å
• b: 4.66818 ± 0.00009 Å
• c: 15.7013 ± 0.0004 Å
• α: 90°
• β: 104.926 ± 0.003°
• γ: 90°
• Cell volume: 1784.84 ± 0.08 ų
• Cell temperature: 123 ± 0.2 K
• Ambient diffraction temperature: 123 ± 2 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 all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes