Information card for entry 4037217

Structure parameters

• Formula: C24 H16 N2 O2
• Calculated formula: C24 H16 N2 O2
• SMILES: O=N(=O)c1ccc(C#CC#CC#CC#Cc2n(c3c(CCCC3)c2)C=C)cc1
• Title of publication: Transition-Metal Free Mechanochemical Approach to Polyyne Substituted Pyrroles.
• Authors of publication: Pigulski, Bartłomiej; Arendt, Agata; Tomilin, Denis N.; Sobenina, Lyubov N.; Trofimov, Boris A.; Szafert, Sławomir
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 9188 - 9198
• a: 15.996 ± 0.005 Å
• b: 6.903 ± 0.002 Å
• c: 17.091 ± 0.006 Å
• α: 90°
• β: 105.9 ± 0.03°
• γ: 90°
• Cell volume: 1815 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No