Information card for entry 1556935

Structure parameters

• Formula: C26 H27 N3 O S
• Calculated formula: C26 H27 N3 O S
• SMILES: S1c2ccccc2N(/C1=C/C=C/C1=CC(C=C(O1)C(C)(C)C)=C(C#N)C#N)CCCC
• Title of publication: The origin of the solvent dependence of fluorescence quantum yields in dipolar merocyanine dyes
• Authors of publication: Hoche, Joscha; Schulz, Alexander; Dietrich, Lysanne Monika; Humeniuk, Alexander; Stolte, Matthias; Schmidt, David; Brixner, Tobias; Würthner, Frank; Mitric, Roland
• Journal of publication: Chemical Science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 48
• Pages of publication: 11013
• a: 7.0287 ± 0.0002 Å
• b: 11.0372 ± 0.0003 Å
• c: 15.2233 ± 0.0005 Å
• α: 76.459 ± 0.001°
• β: 89.714 ± 0.001°
• γ: 78.323 ± 0.001°
• Cell volume: 1123.27 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No