Information card for entry 2225363

Structure parameters

• Chemical name: 1,3,3-trimethyl-5-nitro-1-phenylindane
• Formula: C18 H19 N O2
• Calculated formula: C18 H19 N O2
• SMILES: O=N(=O)c1ccc2c(c1)C(CC2(C)c1ccccc1)(C)C
• Title of publication: 1,3,3-Trimethyl-5-nitro-1-phenylindane
• Authors of publication: Ma, Xiao-Yan; Wu, Di-Feng; Wang, Yang; Gao, Guo-Wei; Men, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o645
• a: 8.306 ± 0.003 Å
• b: 17.6 ± 0.003 Å
• c: 12.09 ± 0.004 Å
• α: 90°
• β: 120.5 ± 0.03°
• γ: 90°
• Cell volume: 1522.8 ± 0.9 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1195
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes