Information card for entry 7152718

Structure parameters

• Chemical name: (3E,5Z)-7-(2,6-Di-tert-butyl-4H-pyran-4-ylidene)-6-(4-(dimethylamino)phenyl)2-phenylhepta-1,3,5-triene-1,1,3-tricarbonitrile
• Formula: C37 H38 N4 O
• Calculated formula: C37 H38 N4 O
• SMILES: O1C(=CC(C=C1C(C)(C)C)=C/C(=C/C=C(/C(=C(C#N)C#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: 9.8471 ± 0.0005 Å
• b: 28.4321 ± 0.0015 Å
• c: 11.7509 ± 0.0008 Å
• α: 90°
• β: 106.763 ± 0.006°
• γ: 90°
• Cell volume: 3150.1 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No