Information card for entry 7219718

Structure parameters

• Common name: [(mbtt)ICl]
• Chemical name: [(N-methylbenzothiazole-2-thione)ICl]
• Formula: C8 H7 Cl I N S2
• Calculated formula: C8 H7 Cl I N S2
• SMILES: c1(SI)sc2ccccc2[n+]1C.[Cl-]
• 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: 9.0044 ± 0.0011 Å
• b: 6.6957 ± 0.0008 Å
• c: 17.835 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1075.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0195
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No