Information card for entry 7053234

Structure parameters

• Formula: C45 H69 Br N2 S
• Calculated formula: C45 H69 Br N2 S
• SMILES: [Br-].S(C(=[NH+]C[C@]1([C@@H]2CCc3cc(ccc3[C@]2(CCC1)C)C(C)C)C)NC[C@]1([C@H]2[C@](c3ccc(cc3CC2)C(C)C)(C)CCC1)C)CCCC
• Title of publication: Chiral thiouronium salts: synthesis, characterisation and application in NMR enantio-discrimination of chiral oxoanions
• Authors of publication: Foreiter, Magdalena B.; Gunaratne, H. Q. Nimal; Nockemann, Peter; Seddon, Kenneth R.; Stevenson, Paul J.; Wassell, David F.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 2
• Pages of publication: 515
• a: 11.543 ± 0.002 Å
• b: 11.5238 ± 0.0017 Å
• c: 15.689 ± 0.003 Å
• α: 90°
• β: 100.072 ± 0.004°
• γ: 90°
• Cell volume: 2054.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0829
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: Molybdenum
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No