Information card for entry 4501766

Structure parameters

• Formula: C33 H27 As S3
• Calculated formula: C33 H27 As S3
• SMILES: [As](SCc1ccc2ccccc2c1)(SCc1ccc2ccccc2c1)SCc1ccc2ccccc2c1
• Title of publication: Design Considerations for the Group 15 Elements: The Pnictogen···π Interaction As a Complementary Component in Supramolecular Assembly Design
• Authors of publication: Cangelosi, Virginia M.; Pitt, Melanie A.; Vickaryous, W. Jake; Allen, Corinne A.; Zakharov, Lev N.; Johnson, Darren W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3531
• a: 21.835 ± 0.004 Å
• b: 5.9187 ± 0.0012 Å
• c: 23.211 ± 0.005 Å
• α: 90°
• β: 115.401 ± 0.003°
• γ: 90°
• Cell volume: 2709.7 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No