Information card for entry 2239941

Structure parameters

• Common name: 3,5-Bis(4-Chlorophenyl)-1-propyl-1,3,5-triazacyclohexane
• Chemical name: 3,5-Bis(4-chlorophenyl)-1-propyl-1,3,5-triazacyclohexane
• Formula: C18 H21 Cl2 N3
• Calculated formula: C18 H21 Cl2 N3
• SMILES: C1N(CN(CN1c1ccc(cc1)Cl)CCC)c1ccc(cc1)Cl
• Title of publication: Crystal structure of 3,5-bis(4-chlorophenyl)-1-propyl-1,3,5-triazacyclohexane
• Authors of publication: Lefrada, Leila; Bouchemma, Ahcene; Bouacida, Sofiane; Claiser, Nicolas; Souhassou, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1061 - o1062
• a: 6.0785 ± 0.0003 Å
• b: 10.319 ± 0.0006 Å
• c: 14.436 ± 0.0008 Å
• α: 91.57 ± 0.003°
• β: 91.946 ± 0.002°
• γ: 99.055 ± 0.003°
• Cell volume: 893.19 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes