Information card for entry 2109061

Structure parameters

• Formula: C52 H60 F4 I2 N4 S2
• Calculated formula: C52 H60 F4 I2 N4 S2
• SMILES: C1(=S)N(c2c(cc(cc2C)C)C)CCCCN1c1c(cc(cc1C)C)C.Fc1c(I)c(F)c(F)c(I)c1F.C1(=S)N(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: 7.502 ± 0.0007 Å
• b: 12.2475 ± 0.0011 Å
• c: 14.478 ± 0.0013 Å
• α: 104.905 ± 0.003°
• β: 95.822 ± 0.003°
• γ: 104.609 ± 0.003°
• Cell volume: 1224.1 ± 0.2 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: 0.0391
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes