Information card for entry 2312036

Structure parameters

• Chemical name: 4,4'-[Methanediyldi(sulfanediyl)]dipyridinium dichloride
• Formula: C11 H12 Cl2 N2 S2
• Calculated formula: C11 H12 Cl2 N2 S2
• Title of publication: Pyridine-4-thiol as halogen-bond (HaB) acceptor: influence of the noncovalent interaction in its reactivity.
• Authors of publication: Mosquera, Marta E. G.; Dortez, Silvia; Fernández-Palacio, Francisco; Gómez-Sal, Pilar
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 112 - 117
• a: 8.0815 ± 0.0004 Å
• b: 17.2161 ± 0.0005 Å
• c: 18.9254 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2633.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F 2 d d
• Hall space group symbol: F -2d 2
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No