Information card for entry 2109044

Structure parameters

• Formula: C23 H30 N2 S
• Calculated formula: C23 H30 N2 S
• SMILES: S=C1N(CCCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 16.4064 ± 0.0014 Å
• b: 8.7386 ± 0.0009 Å
• c: 14.8229 ± 0.0014 Å
• α: 90°
• β: 104.983 ± 0.003°
• γ: 90°
• Cell volume: 2052.9 ± 0.3 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 4
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes