Information card for entry 7237085

Structure parameters

• Formula: C46 H82 I2 N6 Se4
• Calculated formula: C46 H82 I2 N6 Se4
• Title of publication: Halide ion recognition via chalcogen bonding in the solid state and in solution. Directionality and linearity
• Authors of publication: Kumar, Vijith; Leroy, César; Bryce, David L.
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 41
• Pages of publication: 6406
• a: 12.145 ± 0.004 Å
• b: 8.651 ± 0.002 Å
• c: 26.55 ± 0.008 Å
• α: 90°
• β: 96.341 ± 0.007°
• γ: 90°
• Cell volume: 2772.4 ± 1.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No