Information card for entry 7055451

Structure parameters

• Formula: C58 H42 N4
• Calculated formula: C58 H42 N4
• SMILES: [C@H](c1cc(nc(c1)c1ccccc1)c1ccccc1)([C@@H](c1cc(nc(c1)c1ccccc1)c1ccccc1)c1ccc(cc1)c1ccncc1)c1ccc(cc1)c1ccncc1
• Title of publication: The synthesis of flexible tetrapyridylethanes from pyridylpyrylium dications
• Authors of publication: Le Poul, Pascal; Le Poul, Nicolas; Golhen, Stephane; Robin-Le Guen, Françoise; Caro, Bertrand
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5666
• a: 10.9142 ± 0.0017 Å
• b: 13.574 ± 0.002 Å
• c: 14.539 ± 0.002 Å
• α: 90°
• β: 76.691 ± 0.008°
• γ: 90°
• Cell volume: 2096.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2867
• Residual factor for significantly intense reflections: 0.0919
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.3083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No