Information card for entry 2215458

Structure parameters

• Chemical name: (E)-2,4,6-Triisopropyl-N-[2- (2-pyridylmethyleneamino)cyclohexyl]benzenesulfonamide acetonitrile hemisolvate
• Formula: C28 H40.5 N3.5 O2 S
• Calculated formula: C28 H39 N3.5 O2 S
• SMILES: S(=O)(=O)(N[C@H]1[C@H](/N=C/c2ccccn2)CCCC1)c1c(C(C)C)cc(C(C)C)cc1C(C)C.N#CC.S(=O)(=O)(N[C@@H]1[C@@H](/N=C/c2ccccn2)CCCC1)c1c(C(C)C)cc(C(C)C)cc1C(C)C.N#CC
• Title of publication: (<i>E</i>)-2,4,6-Triisopropyl-<i>N</i>-[2-(2-pyridylmethyleneamino)cyclohexyl]benzenesulfonamide acetonitrile hemisolvate
• Authors of publication: Cheng Wang; Jin-Cai Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4064 - o4064
• a: 21.9895 ± 0.0017 Å
• b: 21.9895 ± 0.0017 Å
• c: 24.035 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11621.8 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1116
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes