Information card for entry 4036459

Structure parameters

• Formula: C29 H31 Cl2 N O3
• Calculated formula: C29 H31 Cl2 N O3
• SMILES: O1C(=CC(C=C1C(C)(C)C)=C/C=C/C=C\1C(=C(C(=O)O1)C#N)c1ccccc1)C(C)(C)C.C(Cl)Cl
• Title of publication: D-π-A Compounds with Tunable Intramolecular Charge Transfer Achieved by Incorporation of Butenolide Nitriles as Acceptor Moieties.
• Authors of publication: Moreno-Yruela, Carlos; Garín, Javier; Orduna, Jesús; Franco, Santiago; Quintero, Estefanía; López Navarrete, Juan T; Diosdado, Beatriz E.; Villacampa, Belén; Casado, Juan; Andreu, Raquel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12115 - 12128
• a: 10.6203 ± 0.0006 Å
• b: 6.8903 ± 0.0005 Å
• c: 37.158 ± 0.003 Å
• α: 90°
• β: 90.063 ± 0.006°
• γ: 90°
• Cell volume: 2719.1 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1542
• Residual factor for significantly intense reflections: 0.0859
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No