Information card for entry 7242942

Structure parameters

• Chemical name: 1-Dimethylamino-4,5-diphenylnaphthalene-8-carbaldehyde
• Formula: C25 H21 N O
• Calculated formula: C25 H21 N O
• SMILES: O=Cc1ccc(c2c(ccc(N(C)C)c12)c1ccccc1)c1ccccc1
• 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: 12.6676 ± 0.0005 Å
• b: 9.9541 ± 0.0003 Å
• c: 15.1783 ± 0.0006 Å
• α: 90°
• β: 108.164 ± 0.004°
• γ: 90°
• Cell volume: 1818.53 ± 0.12 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No