Information card for entry 1543731

Structure parameters

• Chemical name: 1,1-Dicyano-2-(4-pyrrolidinephenyl)ethylene
• Formula: C14 H13 N3
• Calculated formula: C14 H13 N3
• Title of publication: Structure-activity relationship for the solid state emission of a new family of "push-pull"π-extended chromophores.
• Authors of publication: Nitti, Andrea; Villafiorita-Monteleone, Francesca; Pacini, Aurora; Botta, Chiara; Virgili, Tersilla; Forni, Alessandra; Cariati, Elena; Boiocchi, Massimo; Pasini, Dario
• Journal of publication: Faraday discussions
• Year of publication: 2017
• Journal volume: 196
• Pages of publication: 143 - 161
• a: 10.8613 ± 0.0006 Å
• b: 13.0319 ± 0.0007 Å
• c: 26.5818 ± 0.0015 Å
• α: 89.75 ± 0.0009°
• β: 82.163 ± 0.0009°
• γ: 72.238 ± 0.0009°
• Cell volume: 3546.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No