Information card for entry 7218243

Structure parameters

• Chemical name: compound 5
• Formula: C18 H37 Cl N2 O
• Calculated formula: C18 H37 Cl N2 O
• SMILES: [Cl-].O=C(N[C@H]1[C@@H](CCCC1)[NH3+])CCCCCCCCCCC
• Title of publication: Supramolecular gels for the remediation of reactive organophosphorus compounds
• Authors of publication: Hiscock, Jennifer R.; Kirby, Isabelle L.; Herniman, Julie; John Langley, G.; Clark, Alistair J.; Gale, Philip A.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 85
• Pages of publication: 45517
• a: 10.722 ± 0.004 Å
• b: 5.2236 ± 0.0016 Å
• c: 18.916 ± 0.007 Å
• α: 90°
• β: 103.548 ± 0.006°
• γ: 90°
• Cell volume: 1030 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No