Information card for entry 4034185

Structure parameters

• Chemical name: CPC459F3a
• Formula: C52 H37 N5
• Calculated formula: C52 H37 N5
• SMILES: c12c(cccc1)c1c(n2c2nc(cc(n2)c2ccc(cc2)N(c2ccccc2)c2ccccc2)c2ccc(cc2)N(c2ccccc2)c2ccccc2)cccc1
• Title of publication: Synthesis of D-A-A and D-A-D Pyrimidine π-Systems Using Triorganoindium Reagents: Optical, Vibrational, and Electrochemical Studies.
• Authors of publication: Pérez-Caaveiro, Cristina; Oliva, María Moreno; López Navarrete, Juan T; Pérez Sestelo, José; Martínez, M Montserrat; Sarandeses, Luis A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 8870 - 8885
• a: 20.9298 ± 0.0019 Å
• b: 19.076 ± 0.002 Å
• c: 9.3341 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3726.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1394
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No