Information card for entry 4121415

Structure parameters

• Formula: C20 H16 Cl2 N6
• Calculated formula: C20 H12 Cl2 N6
• SMILES: Clc1c(nc2c(n1)N(c1c(cccc1)N2c1ncccc1)c1ncccc1)Cl
• Title of publication: Evaluation of Hydrogen-Bond Acceptors for Redox-Switchable Resorcin[4]arene Cavitands.
• Authors of publication: Pochorovski, Igor; Milić, Jovana; Kolarski, Dušan; Gropp, Cornelius; Schweizer, W. Bernd; Diederich, François
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3852 - 3858
• a: 16.288 ± 0.0006 Å
• b: 19.2991 ± 0.0006 Å
• c: 5.3395 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1678.44 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No