Information card for entry 7108549

Structure parameters

• Formula: C16 H13 Cl
• Calculated formula: C16 H13 Cl
• SMILES: c1ccccc1/C=C/C=C(c1ccccc1)\Cl
• Title of publication: One-step synthesis of 1-halo-1,3-butadienes via ruthenium-catalysed hydrohalogenative dimerisation of alkynes
• Authors of publication: Hubert Klein; Thierry Roisnel; Christian Bruneau; Sylvie Derien
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11032
• a: 5.695 ± 0.0003 Å
• b: 7.5345 ± 0.0005 Å
• c: 28.7029 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1231.61 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No