Information card for entry 7211302

Structure parameters

• Formula: C26 H22 N4 O2
• Calculated formula: C26 H22 N4 O2
• SMILES: C(=C(C#N)C#N)c1c(cccc1)OCCCCCCOc1c(C=C(C#N)C#N)cccc1
• Title of publication: The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.
• Authors of publication: Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 13013 - 13023
• a: 4.3137 ± 0.0002 Å
• b: 9.9807 ± 0.0004 Å
• c: 25.5817 ± 0.0008 Å
• α: 90°
• β: 94.618 ± 0.003°
• γ: 90°
• Cell volume: 1097.81 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No