Information card for entry 4120343

Structure parameters

• Common name: [KB-1]
• Formula: C36.75 H29.25 Cl2.25 N2 O3
• Calculated formula: C36.75 H29.25 Cl2.25 N2 O3
• SMILES: c1c(c2c(cccc2cc1)c1cc(c(O)cc1)/C=N/[C@@H]([C@@H](O)c1ccccc1)c1ccccc1)c1ccn(=O)cc1.ClC(Cl)Cl
• Title of publication: Stereodynamic Chemosensor with Selective Circular Dichroism and Fluorescence Readout for in Situ Determination of Absolute Configuration, Enantiomeric Excess, and Concentration of Chiral Compounds
• Authors of publication: Keith W. Bentley; Christian Wolf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12200 - 12203
• a: 14.036 ± 0.002 Å
• b: 9.7315 ± 0.0016 Å
• c: 44.837 ± 0.008 Å
• α: 90°
• β: 96.093 ± 0.002°
• γ: 90°
• Cell volume: 6089.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1388
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2204
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No