Information card for entry 7152719

Structure parameters

• Chemical name: 4-Dimethylamino-[1,1': 3',1''-terphenyl]-2',4'-dicarbonitrile-5'-[2, 6-di-tert-butyl-4H-pyran-4-ylidene]
• Formula: C36 H37 N3 O
• Calculated formula: C36 H37 N3 O
• SMILES: O1C(=CC(C=C1C(C)(C)C)=Cc1cc(c(c(c1C#N)c1ccccc1)C#N)c1ccc(cc1)N(C)C)C(C)(C)C
• Title of publication: Cycloaddition reactions of polyenic donor-π-acceptor systems with an electron-rich alkyne: access to new chromophores with second-order optical nonlinearities.
• Authors of publication: Galán, Elena; Andreu, Raquel; Garín, Javier; Orduna, Jesús; Villacampa, Belén; Diosdado, Beatriz E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 43
• Pages of publication: 8684 - 8691
• a: 5.9702 ± 0.0005 Å
• b: 12.9502 ± 0.0014 Å
• c: 20.426 ± 0.002 Å
• α: 104.108 ± 0.009°
• β: 92.797 ± 0.008°
• γ: 95.045 ± 0.008°
• Cell volume: 1521.6 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.2233
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No