Information card for entry 2022748

Structure parameters

• Common name: Triethyl 5'-amino-2',4'-dicyano-4,4''-difluoro-1',2',3',4'-tetrahydro-[1,1':3',1''-terphenyl]-2',4',6'-tricarboxylate
• Chemical name: 1,3,5-Triethyl 2-amino-3,5-dicyano-4,6-bis(4-fluorophenyl)cyclohex-1-ene-1,3,5-tricarboxylate
• Formula: C29 H27 F2 N3 O6
• Calculated formula: C29 H27 F2 N3 O6
• Title of publication: Structural, Hirshfeld surface and three-dimensional inter-action-energy studies of 1,3,5-triethyl 2-amino-3,5-di-cyano-4,6-bis-(4-fluoro-phen-yl)cyclo-hex-1-ene-1,3,5-tri-carboxyl-ate.
• Authors of publication: Chandana, S. N.; Ganesha, D. P.; Sreenatha, N. R.; Harisha, A. S.; Lakshminarayana, B. N.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 5
• Pages of publication: 446 - 450
• a: 12.0884 ± 0.0011 Å
• b: 17.0492 ± 0.0016 Å
• c: 13.5966 ± 0.0011 Å
• α: 90°
• β: 100.008 ± 0.003°
• γ: 90°
• Cell volume: 2759.6 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.1239
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.2142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes