Information card for entry 7234820

Structure parameters

• Chemical name: 1,3-bis(Dicyanomethylene)-2-(4-(dimethylamino)benzylidene) -2,3-dihydro-1H-indene-5-carboxylic acetic anhydride benzene solvate
• Formula: C33 H23 N5 O3
• Calculated formula: C33 H23 N5 O3
• Title of publication: Stereoselective synthesis and properties of 1,3-bis(dicyanomethylidene)indane-5-carboxylic acid acceptor fragment containing nonlinear optical chromophores
• Authors of publication: Kaspars Traskovskis; Valdis Kokars; Andrejs Tokmakovs; Igors Mihailovs; Edgars Nitiss; Marina Petrova; Sergey Belyakov; Martins Rutkis
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 5019 - 5030
• a: 10.1268 ± 0.0007 Å
• b: 32.36 ± 0.003 Å
• c: 8.71 ± 0.0006 Å
• α: 90°
• β: 108.832 ± 0.004°
• γ: 90°
• Cell volume: 2701.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1657
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.2108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No