Information card for entry 8107321

Structure parameters

• Formula: C14 H24 Br2 N4 S2
• Calculated formula: C14 H24 Br2 N4 S2
• SMILES: [Br-].[Br-].S(Cc1c(cccc1)CSC(=[NH+]C)NC)C(=[NH+]C)NC
• Title of publication: The crystal structure of 2,2′-(1,2-phenylenebis(methylene))bis(1,3-dimethylisothiouronium) bromide, C14H24Br2N4S2
• 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: 1155 - 1157
• a: 8.1005 ± 0.0002 Å
• b: 9.8627 ± 0.0003 Å
• c: 12.5984 ± 0.0003 Å
• α: 78.038 ± 0.002°
• β: 84.829 ± 0.0019°
• γ: 73.203 ± 0.002°
• Cell volume: 942.16 ± 0.04 ų
• Cell temperature: 95 ± 0.2 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: 0.0173
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for significantly intense reflections: 1.4522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4433
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No