Information card for entry 1556637

Structure parameters

• Chemical name: 1,1,3,3-Tetraethyl-5-nitroisoindoline
• Formula: C16 H24 N2 O2
• Calculated formula: C16 H24 N2 O2
• SMILES: C1(NC(CC)(CC)c2cc(ccc12)N(=O)=O)(CC)CC
• Title of publication: 1,1,3,3-Tetraethyl-5-nitroisoindoline
• Authors of publication: Tapmeyer, Lukas; Beske, Maurice; Plackmeyer, Jörn
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 12
• Pages of publication: x191629
• a: 9.0277 ± 0.0006 Å
• b: 19.9356 ± 0.0013 Å
• c: 9.4811 ± 0.0007 Å
• α: 90°
• β: 116.169 ± 0.002°
• γ: 90°
• Cell volume: 1531.43 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes