Information card for entry 2210964

Structure parameters

• Common name: 3,5-Bis(2-fluorophenyl)-1-isopropyl-1,3,5-triazacyclohexane
• Formula: C18 H21 F2 N3
• Calculated formula: C18 H21 F2 N3
• SMILES: C1N(CN(CN1c1ccccc1F)C(C)C)c1ccccc1F
• Title of publication: 3,5-Bis(2-fluorophenyl)-1-isopropyl-1,3,5-triazacyclohexane
• Authors of publication: Latreche, Saida; Bouchemma, Ahcene; Bouacida, Sofiane; Mousser, Henia; Mousser, Abdelhamid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4960 - o4962
• a: 13.28 ± 0.001 Å
• b: 13.02 ± 0.001 Å
• c: 9.444 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1632.92 ± 0.18 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No