Information card for entry 7151373

Structure parameters

• Formula: C48 H46 N4 O2
• Calculated formula: C48 H46 N4 O2
• SMILES: c1(nc2c(cc1)[C@H]1C([C@@H]([C@@H]2[C@H]2[C@@H]3C([C@H](c4ccc(nc24)c2nc(ccc2)c2ccc(OC)cc2)C3)(C)C)C1)(C)C)c1nc(ccc1)c1ccc(OC)cc1
• Title of publication: Synthetic routes for a new family of chiral tetradentate ligands containing pyridine rings
• Authors of publication: Mathias Düggeli; Catherine Goujon-Ginglinger; Sarah Richard Ducotterd; David Mauron; Christophe Bonte; Alexander von Zelewsky; Helen Stoeckli-Evans; Antonia Neels
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 11
• Pages of publication: 1894 - 1899
• a: 20.7692 ± 0.0018 Å
• b: 6.0863 ± 0.0004 Å
• c: 14.9639 ± 0.0013 Å
• α: 90°
• β: 99.673 ± 0.01°
• γ: 90°
• Cell volume: 1864.7 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No