Information card for entry 2241133

Structure parameters

• Chemical name: 1,3-Dicyclohexyl-1-[3-(pyren-1-yl)propanoyl]urea
• Formula: C33 H38 N2 O2
• Calculated formula: C33 H38 N2 O2
• SMILES: C(=O)(CCCc1c2ccc3cccc4ccc(cc1)c2c34)N(C1CCCCC1)C(=O)NC1CCCCC1
• Title of publication: Crystal structure of 1,3-dicyclohexyl-1-[3-(pyren-1-yl)propanoyl]urea
• Authors of publication: González-Juárez, Edgar; Güizado-Rodríguez, Marisol; Barba, Victor; Tlahuext, Hugo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o737 - o738
• a: 9.0505 ± 0.0015 Å
• b: 10.1845 ± 0.0017 Å
• c: 14.571 ± 0.002 Å
• α: 99.541 ± 0.003°
• β: 90.315 ± 0.003°
• γ: 92.191 ± 0.003°
• Cell volume: 1323.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes