Information card for entry 7051668

Structure parameters

• Common name: Bis-((R),(S)-napthalenylethyl)thiourea
• Formula: C54 H48 N4 O2 S4
• Calculated formula: C54 H48 N4 O1.956 S3.716
• Title of publication: Crystallographic, 1H NMR and CD studies of sterically strained thiourea anion receptors possessing two stereogenic centres
• Authors of publication: Ali, Haslin Dato Paduka; Quinn, Susan J.; McCabe, Thomas; Kruger, Paul E.; Gunnlaugsson, Thorfinnur
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 793
• a: 22.838 ± 0.003 Å
• b: 10.8673 ± 0.0014 Å
• c: 10.1015 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2507.1 ± 0.6 ų
• Cell temperature: 396 ± 2 K
• Ambient diffraction temperature: 396 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No