Information card for entry 7214896

Structure parameters

• Chemical name: molecular complex of bromoform with dimethylsulfoxide (1:1)
• Formula: C3 H7 Br3 O S
• Calculated formula: C3 H7 Br3 O S
• SMILES: S(=O)(C)C.BrC(Br)Br
• Title of publication: Low-melting molecular complexes. Halogen bonds in molecular complexes of bromoform
• Authors of publication: Yufit, Dmitry S.; Zubatyuk, Roman; Shishkin, Oleg V.; Howard, Judith A. K.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 8222
• a: 7.9562 ± 0.0008 Å
• b: 9.6768 ± 0.0009 Å
• c: 12.0633 ± 0.0017 Å
• α: 90°
• β: 94.923 ± 0.011°
• γ: 90°
• Cell volume: 925.33 ± 0.18 ų
• Cell temperature: 225 K
• Ambient diffraction temperature: 225 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No