Information card for entry 7218242

Structure parameters

• Common name: Compound 6
• Formula: C18 H35 Cl N2
• Calculated formula: C18 H35 Cl N2
• SMILES: C1CCC[C@H]2NC(=[N+][C@H]12)CCCCCCCCCCC.[Cl-]
• 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: 16.137 ± 0.005 Å
• b: 7.876 ± 0.002 Å
• c: 16.214 ± 0.005 Å
• α: 90°
• β: 108.606 ± 0.004°
• γ: 90°
• Cell volume: 1953 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No