Information card for entry 7219721

Structure parameters

• Common name: [(btt)IBr]
• Chemical name: [(2(3)H-benzothiazole-thione)IBr]
• Formula: C7 H5 Br I N S2
• Calculated formula: C7 H5 Br I N S2
• SMILES: ISc1sc2ccccc2[nH+]1.[Br-]
• Title of publication: Modification of the supramolecular structure of [(thione)IY] (Y = Cl, Br) systems by cooperation of strong halogen bonds and hydrogen bonds
• Authors of publication: Koskinen, L.; Hirva, P.; Hasu, A.; Jääskeläinen, S.; Koivistoinen, J.; Pettersson, M.; Haukka, M.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 2718
• a: 4.0618 ± 0.00009 Å
• b: 9.44353 ± 0.00018 Å
• c: 25.4237 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 975.2 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0152
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.0337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No