Information card for entry 7242940

Structure parameters

• Chemical name: N,N-Bis(4,5-diphenyl-8-dimethylaminonaphth-1-methylidene)-1,2-ethanediamine,
• Formula: C52 H46 N4
• Calculated formula: C52 H46 N4
• SMILES: N(c1ccc(c2c(ccc(c12)/C=N/CC/N=C/c1c2c(N(C)C)ccc(c2c(cc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(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: 9.8042 ± 0.0002 Å
• b: 15.4073 ± 0.0004 Å
• c: 52.7317 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7965.5 ± 0.3 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No