Information card for entry 4026527

Structure parameters

• Formula: C18 H18 Cl2 N2 O8
• Calculated formula: C18 H18 Cl2 N2 O8
• SMILES: c1[n+](cc2c3c1ccc1c3c(c[n+](c1)CC)cc2)CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, Structure, and Properties of Supramolecular Charge-Transfer Complexes between Bis(18-crown-6)stilbene and Ammonioalkyl Derivatives of 4,4'-Bipyridine and 2,7-Diazapyrene
• Authors of publication: Artem I. Vedernikov; Evgeny N. Ushakov; Asya A. Efremova; Lyudmila G. Kuz'mina; Anna A. Moiseeva; Natalia A. Lobova; Andrei V. Churakov; Yuri A. Strelenko; Michael V. Alfimov; Judith A. K. Howard; Sergey P. Gromov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6768 - 6779
• a: 5.8449 ± 0.0013 Å
• b: 13.893 ± 0.003 Å
• c: 11.655 ± 0.003 Å
• α: 90°
• β: 94.21 ± 0.004°
• γ: 90°
• Cell volume: 943.9 ± 0.4 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No