Information card for entry 7242927

Structure parameters

• Chemical name: 2-Cyano-3-((8-(dimethylamino)-4,5-diphenylnaphthalen-1-yl)-
• Formula: C35 H29 N3
• Calculated formula: C35 H29 N3
• SMILES: N(c1ccc(c2c(ccc(c12)C=C(C#N)C#N)c1ccccc1)c1ccccc1)(C)C.c1(ccccc1)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: 8.6981 ± 0.0005 Å
• b: 12.6447 ± 0.0006 Å
• c: 12.8788 ± 0.0007 Å
• α: 81.679 ± 0.004°
• β: 77.685 ± 0.004°
• γ: 78.768 ± 0.004°
• Cell volume: 1349.48 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0798
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No