Information card for entry 2239168

Structure parameters

• Chemical name: 2-{2-[5-(4-Cyano-5-dicyanomethylidene-2,2-dimethyl-2,5-dihydrofuran-3-yl)penta-2,4-dienylidene]-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-1-yl}ethyl 3,5-bis(benzyloxy)benzoate
• Formula: C48 H42 N4 O5
• Calculated formula: C48 H42 N4 O5
• SMILES: N#CC(=C1OC(C(=C1C#N)/C=C/C=C/C=C1/N(CCOC(=O)c2cc(OCc3ccccc3)cc(c2)OCc2ccccc2)c2c(C1(C)C)cccc2)(C)C)C#N
• Title of publication: 2-{2-[5-(4-Cyano-5-dicyanomethylidene-2,2-dimethyl-2,5-dihydrofuran-3-yl)penta-2,4-dienylidene]-3,3-dimethyl-2,3-dihydro-1<i>H</i>-indol-1-yl}ethyl 3,5-bis(benzyloxy)benzoate
• Authors of publication: Gainsford, Graeme J.; Bhuiyan, M. Delower H.; Kay, Andrew J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o29 - o30
• a: 16.1925 ± 0.0005 Å
• b: 15.6802 ± 0.0005 Å
• c: 17.6529 ± 0.0006 Å
• α: 90°
• β: 115.038 ± 0.002°
• γ: 90°
• Cell volume: 4060.9 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes