Information card for entry 7151372

Structure parameters

• Formula: C54 H50 N4
• Calculated formula: C54 H50 N4
• SMILES: n1c(ccc2c1[C@H]([C@@H]1C([C@H]2C1)(C)C)Cc1ccc(cc1)C[C@@H]1c2nc(ccc2[C@H]2C([C@@H]1C2)(C)C)c1nc(ccc1)c1ccccc1)c1nc(ccc1)c1ccccc1
• 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: 11.4989 ± 0.0005 Å
• b: 14.7712 ± 0.0008 Å
• c: 25.141 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4270.3 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.076
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No