Information card for entry 7220103

Structure parameters

• Formula: C28 H22 N2
• Calculated formula: C28 H22 N2
• SMILES: n1(nc(cc1c1ccccc1)c1ccccc1)c1ccc(cc1)c1ccc(cc1)C
• Title of publication: Sequential palladium catalyzed coupling‒cyclocondensation‒coupling (C3) four-component synthesis of intensively blue luminescent biarylsubstituted pyrazoles
• Authors of publication: Denißen, Melanie; Nordmann, Jan; Dziambor, Julian; Mayer, Bernhard; Frank, Walter; Müller, Thomas J. J.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 43
• Pages of publication: 33838
• a: 9.1521 ± 0.0004 Å
• b: 11.4375 ± 0.0004 Å
• c: 19.7882 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2071.37 ± 0.13 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No