Information card for entry 2210653

Structure parameters

• Common name: 1,3-bis(p-fluorophenyl)-5-propyl-1,3,5-triazacyclohexane
• Chemical name: 1,3-Bis(2-fluorophenyl)-5-propyl-1,3,5-triazacyclohexane
• Formula: C18 H21 F2 N3
• Calculated formula: C18 H21 F2 N3
• SMILES: Fc1c(N2CN(CN(C2)c2c(F)cccc2)CCC)cccc1
• Title of publication: 1,3-Bis(2-fluorophenyl)-5-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: o4676 - o4678
• a: 6.813 ± 0.0006 Å
• b: 10.478 ± 0.0008 Å
• c: 12.322 ± 0.001 Å
• α: 114.089 ± 0.004°
• β: 94.033 ± 0.004°
• γ: 91.32 ± 0.005°
• Cell volume: 799.74 ± 0.12 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: 0.0734
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes