Information card for entry 7109601

Structure parameters

• Formula: C15 H16
• Calculated formula: C15 H16
• SMILES: C(#CC#CCCCC)c1ccc(cc1)C
• Title of publication: Synthesis of unsymmetrical 1,3-diynes via alkyne cross-metathesis
• Authors of publication: Sin Ting Li; Tobias Schnabel; Sergej Lysenko; Kai Brandhorst; Matthias Tamm
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7189
• a: 7.5687 ± 0.0003 Å
• b: 16.92 ± 0.0005 Å
• c: 9.6449 ± 0.0004 Å
• α: 90°
• β: 109.885 ± 0.004°
• γ: 90°
• Cell volume: 1161.51 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No