Information card for entry 7232411

Structure parameters

• Formula: C9 H6 I N S2
• Calculated formula: C9 H6 I N S2
• Title of publication: Halogen and chalcogen-bonding interactions in sulphur-rich π-electron acceptors
• Authors of publication: Le Gal, Yann; Colas, Adrien; Barrière, Frédéric; Dorcet, Vincent; Roisnel, Thierry; Lorcy, Dominique
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 1934
• a: 8.7777 ± 0.001 Å
• b: 11.1568 ± 0.0015 Å
• c: 21.241 ± 0.003 Å
• α: 90°
• β: 96.632 ± 0.004°
• γ: 90°
• Cell volume: 2066.2 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No