Information card for entry 7242937

Structure parameters

• Chemical name: 2-cyano-2-((4-(dimethylamino)-9,9-dimethyl-9H-fluoren-5-yl) propenenitrile
• Formula: C21 H19 N3
• Calculated formula: C21 H19 N3
• SMILES: N(c1c2c3c(cccc3C=C(C#N)C#N)C(c2ccc1)(C)C)(C)C
• Title of publication: Interaction, bond formation or reaction between a dimethylamino group and an adjacent alkene or aldehyde group in aromatic systems controlled by remote molecular constraints
• Authors of publication: Bristow, Jonathan C.; Cliff, Stacey V. A.; Yang, Songjie; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 25
• Pages of publication: 4500 - 4512
• a: 18.4256 ± 0.0004 Å
• b: 11.2921 ± 0.0003 Å
• c: 16.4939 ± 0.0004 Å
• α: 90°
• β: 99.223 ± 0.002°
• γ: 90°
• Cell volume: 3387.42 ± 0.14 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No