Information card for entry 1557926

Structure parameters

• Formula: C34 H26
• Calculated formula: C34 H26
• SMILES: C(c1ccccc1)(c1ccccc1)(c1ccccc1)C#CC#CC#Cc1c(cc(cc1C)C)C
• Title of publication: Expedient synthesis of conjugated triynes via alkyne metathesis
• Authors of publication: Curbet, Idriss; Colombel-Rouen, Sophie; Manguin, Romane; Clermont, Anthony; Quelhas, Alexandre; Müller, Daniel S.; Roisnel, Thierry; Baslé, Olivier; Trolez, Yann; Mauduit, Marc
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4934 - 4938
• a: 8.5611 ± 0.0008 Å
• b: 10.3957 ± 0.001 Å
• c: 14.5334 ± 0.0013 Å
• α: 94.453 ± 0.003°
• β: 104.612 ± 0.003°
• γ: 98.456 ± 0.003°
• Cell volume: 1229.1 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No