Information card for entry 7219719

Structure parameters

• Common name: [(mbtt)IBr]
• Chemical name: [(N-methylbenzothiazole-2-thione)IBr]
• Formula: C8 H7 Br I N S2
• Calculated formula: C8 H7 Br I N S2
• SMILES: Br[I][S]=C1Sc2ccccc2N1C
• 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: 12.4376 ± 0.0002 Å
• b: 21.0096 ± 0.0004 Å
• c: 4.22389 ± 0.00008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1103.74 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No