Information card for entry 7218970

Structure parameters

• Formula: C15 H8 Br Cl2 O
• Calculated formula: C15 H8 Br Cl2 O
• SMILES: c1cc(c(c(c1)Cl)/C=C/C(=O)c1ccc(cc1)Br)Cl
• Title of publication: IR spectroscopy as a probe for C‒H⋯X hydrogen bonded supramolecular synthons
• Authors of publication: Saha, Subhankar; Rajput, Lalit; Joseph, Sumy; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1273
• a: 3.8793 ± 0.0007 Å
• b: 15.208 ± 0.003 Å
• c: 23.308 ± 0.004 Å
• α: 90°
• β: 92.189 ± 0.007°
• γ: 90°
• Cell volume: 1374.1 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No