Information card for entry 4037213

Structure parameters

• Formula: C22 H16 N2 O2
• Calculated formula: C22 H16 N2 O2
• SMILES: O=N(=O)c1ccc(C#CC#CC#Cc2n(c3CCCCc3c2)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: 7.011 ± 0.002 Å
• b: 8.377 ± 0.002 Å
• c: 15.363 ± 0.005 Å
• α: 100.03 ± 0.03°
• β: 94.52 ± 0.03°
• γ: 105.83 ± 0.03°
• Cell volume: 847.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1948
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1759
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No