Information card for entry 4029660

Structure parameters

• Common name: imine
• Formula: C41 H31 Cl3 N2 O3
• Calculated formula: C41 H31 Cl3 N2 O3
• SMILES: ClC(Cl)Cl.O[C@H]([C@H](/N=C/c1cc(c2cccc3cccc(c4c5ccccc5cn(=O)c4)c23)ccc1O)c1ccccc1)c1ccccc1
• Title of publication: Comprehensive Chirality Sensing: Development of Stereodynamic Probes with a Dual (Chir)optical Response.
• Authors of publication: Bentley, Keith W.; Wolf, Christian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6517 - 6531
• a: 12.362 ± 0.003 Å
• b: 14.611 ± 0.003 Å
• c: 19.273 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3481.1 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No