Information card for entry 7213505

Structure parameters

• Chemical name: 2-Cyano-3-(2-isopropylphenyl)-5,5-bis(pyrrolidino)penta-2,4-dienenitrile
• Formula: C23 H28 N4
• Calculated formula: C23 H28 N4
• SMILES: N#CC(=C(C=C(N1CCCC1)N1CCCC1)c1c(cccc1)C(C)C)C#N
• Title of publication: NMR studies on the axial chirality of ortho-substituted push‒pull phenyl butadienesSpectroscopic investigations on butadiene derivatives, Part 10. For Part 9, see ref. 1.
• Authors of publication: Manfred Michalik; Thomas Freier; Helmut Reinkeb; Klaus Peseke
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 114 - 119
• a: 8.154 ± 0.001 Å
• b: 12.041 ± 0.001 Å
• c: 12.445 ± 0.001 Å
• α: 104.28 ± 0.01°
• β: 102.5 ± 0.01°
• γ: 106.54 ± 0.01°
• Cell volume: 1079.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No