Information card for entry 2109068

Structure parameters

• Formula: C24 H30 I2 N2 S
• Calculated formula: C24 H30 I2 N2 S
• Title of publication: Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors
• Authors of publication: Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 5
• a: 7.917 ± 0.0006 Å
• b: 11.6457 ± 0.0008 Å
• c: 15.0306 ± 0.001 Å
• α: 67.358 ± 0.002°
• β: 83.953 ± 0.002°
• γ: 72.067 ± 0.002°
• Cell volume: 1216.73 ± 0.15 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 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: 0.0362
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes