Information card for entry 1559979

Structure parameters

• Formula: C30 H36 N2 O S2
• Calculated formula: C30 H36 N2 O S2
• Title of publication: N-Oxide S‒O chalcogen bonding in conjugated materials
• Authors of publication: Sinclair, Geoffrey S.; Claridge, Robert C. M.; Kukor, Andrew J.; Hopkins, W. Scott; Schipper, Derek J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2304 - 2312
• a: 6.7333 ± 0.0017 Å
• b: 7.2344 ± 0.0018 Å
• c: 14.884 ± 0.004 Å
• α: 85.396 ± 0.007°
• β: 80.658 ± 0.007°
• γ: 74.043 ± 0.007°
• Cell volume: 687.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No