Information card for entry 7214899

Structure parameters

• Formula: C5 H9 Br3 O2
• Calculated formula: C5 H9 Br3 O2
• SMILES: O1CCOCC1.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: 4.2311 ± 0.0005 Å
• b: 19.421 ± 0.002 Å
• c: 6.0413 ± 0.0006 Å
• α: 90°
• β: 106.76 ± 0.01°
• γ: 90°
• Cell volume: 475.34 ± 0.09 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No