Information card for entry 7214897

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: 4.1771 ± 0.0003 Å
• b: 19.2999 ± 0.0016 Å
• c: 6.0082 ± 0.0005 Å
• α: 90°
• β: 106.732 ± 0.01°
• γ: 90°
• Cell volume: 463.86 ± 0.07 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.0208
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• 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