Information card for entry 7107009

Structure parameters

• Formula: C21 H19 N2 O2 S
• Calculated formula: C21 H19 N2 O2 S
• Title of publication: Shape and size mimicry in the design of ternary molecular solids: towards a robust strategy for crystal engineering
• Authors of publication: Srinu Tothadi; Arijit Mukherjee; Gautam R. Desiraju
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12080
• a: 9.3357 ± 0.0012 Å
• b: 12.305 ± 0.0014 Å
• c: 17.91 ± 0.002 Å
• α: 90°
• β: 116.558 ± 0.007°
• γ: 90°
• Cell volume: 1840.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No