Information card for entry 7204484

Structure parameters

• Formula: C38 H36 N6
• Calculated formula: C38 H36 N6
• SMILES: n1c(cnc(c1)c1nc(ccc1)c1ncc2c(c1)C[C@@H]1C([C@H]2C1)(C)C)c1nc(ccc1)c1ncc2c(c1)C[C@@H]1C([C@H]2C1)(C)C
• Title of publication: New chiral pyrazine-based ligands for self-assembly reactions
• Authors of publication: Thomas Bark; Helen Stoeckli-Evans; Alexander von Zelewsky
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 1881 - 1886
• a: 12.995 ± 0.0008 Å
• b: 12.064 ± 0.001 Å
• c: 19.5348 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3062.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1207
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.752
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No