Information card for entry 2109054

Structure parameters

• Formula: C29 H41 I3 N2 O S
• Calculated formula: C29 H41 I3 N2 O S
• SMILES: I[I-]I.S(C1=[N+](CCCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)CC(=O)CC(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: 8.7838 ± 0.0008 Å
• b: 14.2194 ± 0.0015 Å
• c: 15.1418 ± 0.0015 Å
• α: 63.522 ± 0.003°
• β: 74.494 ± 0.004°
• γ: 80.494 ± 0.004°
• Cell volume: 1628.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes