Information card for entry 7132642

Structure parameters

• Formula: C21 H40 Br N S2
• Calculated formula: C21 H40 Br N S2
• SMILES: [Br-].s1c(SCCCCCCCCCCCCCCCCCC)[nH+]cc1
• Title of publication: Alkyl-templated cocrystallization of long-chain 1-bromoalkanes by lipid-like ionic liquids.
• Authors of publication: Musozoda, Muhammadiqboli; Muller, 2nd, Joseph E; Anderson, Grace I.; Boucher, Mairead; Zeller, Matthias; Raymond, Casey C.; Hillesheim, Patrick C.; Mirjafari, Arsalan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 13
• Pages of publication: 1723 - 1726
• a: 8.6976 ± 0.0006 Å
• b: 9.0477 ± 0.0006 Å
• c: 15.3351 ± 0.0011 Å
• α: 96.503 ± 0.003°
• β: 101.075 ± 0.003°
• γ: 100.606 ± 0.003°
• Cell volume: 1150.16 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No