Information card for entry 4035207

Structure parameters

• Formula: C32 H31 N3 O2
• Calculated formula: C32 H31 N3 O2
• SMILES: COc1ccc(cc1)/C=C/c1cc(/C=C/c2ccc(cc2)OC)nc(n1)/C=C/c1ccc(cc1)N(C)C
• Title of publication: 2,4-Distyryl- and 2,4,6-Tristyrylpyrimidines: Synthesis and Photophysical Properties.
• Authors of publication: Fecková, Michaela; le Poul, Pascal; Guen, Françoise Robin-le; Roisnel, Thierry; Pytela, Oldřich; Klikar, Milan; Bureš, Filip; Achelle, Sylvain
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11712 - 11726
• a: 12.9433 ± 0.0008 Å
• b: 25.6688 ± 0.0019 Å
• c: 7.8534 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2609.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No