Information card for entry 4511046

Structure parameters

• Formula: C13 H18 Cl N3 O3 S
• Calculated formula: C13.01 H18.02 Cl N3 O3 S
• Title of publication: Guest Molecules Confined in Amphipathic Crystals as Revealed by X-ray Diffraction and MAS NMR†
• Authors of publication: Comotti, Angiolina; Bracco, Silvia; Sozzani, Piero; Hawxwell, Samuel M.; Hu, Chunhua; Ward, Michael D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2999
• a: 19.69 ± 0.003 Å
• b: 19.69 ± 0.003 Å
• c: 7.6026 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2552.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No