Information card for entry 2210644

Structure parameters

• Chemical name: 3,5-Bis(4-fluorophenyl)-1-propyl-1,3,5-triazacyclohexane
• Formula: C18 H21 F2 N3
• Calculated formula: C18 H21 F2 N3
• SMILES: Fc1ccc(N2CN(CN(C2)c2ccc(F)cc2)CCC)cc1
• Title of publication: 3,5-Bis(4-fluorophenyl)-1-propyl-1,3,5-triazacyclohexane
• Authors of publication: Latreche, Saida; Bouchemma, Ahcene; Bouacida, Sofiane; Bouhenguel, Mustapha; Mousser, Abdelhamid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4674 - o4675
• a: 6.061 ± 0.0002 Å
• b: 10.015 ± 0.0003 Å
• c: 13.52 ± 0.0004 Å
• α: 91.444 ± 0.001°
• β: 92.406 ± 0.001°
• γ: 98.109 ± 0.0017°
• Cell volume: 811.35 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0803
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No