Information card for entry 7242936

Structure parameters

• Chemical name: 4-(dimethylamino)-9,9-dimethyl-9H-fluorene-5-carbaldehyde
• Formula: C18 H19 N O
• Calculated formula: C18 H19 N O
• SMILES: O=Cc1c2c3c(N(C)C)cccc3C(c2ccc1)(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: 24.7956 ± 0.0001 Å
• b: 24.7956 ± 0.0001 Å
• c: 9.4744 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5825.07 ± 0.07 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No