Information card for entry 7234646

Structure parameters

• Common name: 2-(bis(4-dimethylaminophenyl)methylene)malonitrile
• Chemical name: 1,1-Dicyano-2,2-bis(4-dimethylaminophenyl)ethylene dichloromethane solvate
• Formula: C21 H22 Cl2 N4
• Calculated formula: C21 H22 Cl2 N4
• SMILES: N#CC(=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)C#N.C(Cl)Cl
• Title of publication: Polymorphism-dependent aggregation induced emission of a push-pull dye and its multi-stimuli responsive behavior
• Authors of publication: Chiara Botta; Sara Benedini; Lucia Carlucci; Alessandra Forni; Daniele Marinotto; Andrea Nitti; Dario Pasini; Stefania Righetto; Elena Cariati
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 2979 - 2989
• a: 12.5444 ± 0.0008 Å
• b: 22.3085 ± 0.0014 Å
• c: 7.5898 ± 0.0005 Å
• α: 90°
• β: 105.35 ± 0.001°
• γ: 90°
• Cell volume: 2048.2 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0704
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No