Information card for entry 8107293

Structure parameters

• Formula: C13 H19 Br2 N5 S2
• Calculated formula: C13 H19 Br2 N5 S2
• SMILES: [Br-].[Br-].S(Cc1nc(ccc1)CSC1=[NH+]CCN1)C1=[NH+]CCN1
• Title of publication: The crystal structure of 2,2′-((pyridine-2,6-diylbis(methylene))bis(sulfanediyl))-bis(4,5-dihydro-1H-imidazol-3-ium) bromide, C13H19Br2N5S2
• Authors of publication: Eigner, Václav
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1061 - 1063
• a: 5.2259 ± 0.0001 Å
• b: 9.996 ± 0.0002 Å
• c: 17.0076 ± 0.0003 Å
• α: 102.134 ± 0.0015°
• β: 92.916 ± 0.0016°
• γ: 90.755 ± 0.0013°
• Cell volume: 867.21 ± 0.03 ų
• Cell temperature: 94.98 ± 0.14 K
• Ambient diffraction temperature: 95 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: 0.0214
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for significantly intense reflections: 1.6137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.6139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No