Information card for entry 2240967

Structure parameters

• Chemical name: <i>trans</i>-1-{2-[4-(Dimethylamino)phenyl]ethyl}-4-[2-(pyren-1-yl)ethyl]cyclohexane
• Formula: C34 H37 N
• Calculated formula: C34 H37 N
• SMILES: c1(ccc(cc1)CC[C@H]1CC[C@@H](CC1)CCc1ccc2ccc3cccc4ccc1c2c34)N(C)C
• Title of publication: Crystal structure of <i>trans</i>-1-{2-[4-(dimethylamino)phenyl]ethyl}-4-[2-(pyren-1-yl)ethyl]cyclohexane
• Authors of publication: Thekku Veedu, Sreevidya; Techert, Simone
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o629 - o630
• a: 7.1927 ± 0.0004 Å
• b: 10.4082 ± 0.0006 Å
• c: 33.399 ± 0.002 Å
• α: 90°
• β: 91.473 ± 0.004°
• γ: 90°
• Cell volume: 2499.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1086
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes