Information card for entry 4037214

Structure parameters

• Formula: C27 H20 N2 O2
• Calculated formula: C27 H20 N2 O2
• SMILES: n1(c(C#CC#CC#Cc2ccc(N(=O)=O)cc2)cc2c1CCCC2)Cc1ccccc1
• 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: 19.946 ± 0.006 Å
• b: 13.024 ± 0.004 Å
• c: 18.084 ± 0.006 Å
• α: 90°
• β: 120.95 ± 0.03°
• γ: 90°
• Cell volume: 4029 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No