Information card for entry 7103897

Structure parameters

• Formula: C14 H20 Br10 N4 S6
• Calculated formula: C14 H20 Br10 N4 S6
• SMILES: c1(n(c2c([n+]1CC)SSc1c([n+](c(n1CC)SBr)CC)SS2)CC)SBr.[Br-].BrBr.BrBr.[Br-].BrBr
• Title of publication: First example of an infinite polybromide 2D-network
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Devillanova, Francesco A.; Isaia, Francesco; Lippolis, Vito; Mancini, Annalisa; Pala, Luca; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 17
• Pages of publication: 2226 - 2227
• a: 12.893 ± 0.002 Å
• b: 13.401 ± 0.002 Å
• c: 10.661 ± 0.0017 Å
• α: 90°
• β: 112.671 ± 0.003°
• γ: 90°
• Cell volume: 1699.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No