Information card for entry 7232413

Structure parameters

• Formula: C18 H8 I2 N2 S6
• Calculated formula: C18 H8 I2 N2 S6
• 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: 12.526 ± 0.0018 Å
• b: 14.352 ± 0.002 Å
• c: 14.522 ± 0.002 Å
• α: 117.141 ± 0.004°
• β: 95.478 ± 0.005°
• γ: 100.638 ± 0.005°
• Cell volume: 2234.6 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1793
• Residual factor for significantly intense reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.3164
• Weighted residual factors for all reflections included in the refinement: 0.3626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No