Information card for entry 2109052

Structure parameters

• Formula: C24 H32 Cl2 I4 N2 Se
• Calculated formula: C24 H32 Cl2 I4 N2 Se
• SMILES: I[Se]C1=[N+](CCCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.I[I-]I.ClCCl
• 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: 8.4541 ± 0.0004 Å
• b: 8.5353 ± 0.0004 Å
• c: 22.0045 ± 0.0011 Å
• α: 93.258 ± 0.002°
• β: 90.198 ± 0.002°
• γ: 98.032 ± 0.002°
• Cell volume: 1569.59 ± 0.13 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 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: 0.0239
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes