Information card for entry 2109060

Structure parameters

• Formula: C52 H60 F4 I2 N4 Se2
• Calculated formula: C52 H60 F4 I2 N4 Se2
• SMILES: Ic1c(F)c(F)c(F)c(I)c1F.[Se]=C1N(CCCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Se]=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: 39.058 ± 0.004 Å
• b: 17.2429 ± 0.0014 Å
• c: 7.4287 ± 0.0006 Å
• α: 90°
• β: 94.012 ± 0.004°
• γ: 90°
• Cell volume: 4990.8 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes