Information card for entry 7206580

Structure parameters

• Chemical name: 4-dimethylamino-2-benzylidene malonic acid dimethyl ester
• Formula: C14 H17 N O4
• Calculated formula: C14 H17 N O4
• SMILES: c1(ccc(cc1)C=C(C(=O)OC)C(=O)OC)N(C)C
• Title of publication: Efficient crystallization induced emissive materials based on a simple push-pull molecular structure.
• Authors of publication: Cariati, Elena; Lanzeni, Valentina; Tordin, Elisa; Ugo, Renato; Botta, Chiara; Giacometti Schieroni, Alberto; Sironi, Angelo; Pasini, Dario
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 40
• Pages of publication: 18005 - 18014
• a: 13.179 ± 0.003 Å
• b: 7.241 ± 0.0019 Å
• c: 15.27 ± 0.004 Å
• α: 90°
• β: 101.58 ± 0.003°
• γ: 90°
• Cell volume: 1427.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No