Information card for entry 7208822

Structure parameters

• Formula: C22 H18 N2 O2 S
• Calculated formula: C22 H18 N2 O2 S
• Title of publication: Investigating the influence of the sulfur oxidation state on solid state conformation
• Authors of publication: Daly, Carla A.; Eccles, Kevin S.; Bateman, Lorraine M.; O' Boyle, Noel M.; Lawrence, Simon E.; Maguire, Anita R.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 7848
• a: 8.8488 ± 0.0015 Å
• b: 21.149 ± 0.004 Å
• c: 10.0801 ± 0.0017 Å
• α: 90°
• β: 98.541 ± 0.004°
• γ: 90°
• Cell volume: 1865.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1075
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No