Information card for entry 2109056

Structure parameters

• Formula: C29 H30 F4 I2 N2 S
• Calculated formula: C29 H30 F4 I2 N2 S
• SMILES: Ic1c(I)c(F)c(F)c(F)c1F.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: 7.6668 ± 0.0005 Å
• b: 16.8546 ± 0.0011 Å
• c: 22.3786 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2891.8 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes