Information card for entry 1557928

Structure parameters

• Formula: C24 H18
• Calculated formula: C24 H18
• SMILES: CC#CC#CC(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.3055 ± 0.0016 Å
• b: 10.3538 ± 0.0015 Å
• c: 18.151 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1748.8 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• 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: 0.0433
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No