Information card for entry 7214895

Structure parameters

• Chemical name: molecular complex of bromoform with cyclohexanone (1:1)
• Formula: C7 H11 Br3 O
• Calculated formula: C7 H11 Br3 O
• SMILES: BrC(Br)Br.O=C1CCCCC1
• 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: 8.4762 ± 0.0009 Å
• b: 15.787 ± 0.002 Å
• c: 8.3158 ± 0.0011 Å
• α: 90°
• β: 97.21 ± 0.01°
• γ: 90°
• Cell volume: 1104 ± 0.2 ų
• Cell temperature: 210 K
• Ambient diffraction temperature: 210 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• 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