Information card for entry 4028640

Structure parameters

• Formula: C26 H35 Cl2 Li N2 O13 S
• Calculated formula: C26 H35 Cl2 Li N2 O13 S
• SMILES: [Li]1234([OH2])[O]5c6c([N]4(C)CC[O]3CC[O]2CC[O]1CC5)ccc(/C=C/c1sc2ccccc2[n+]1CC)c6.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, Structure, and Characterization of Chromo(fluoro)ionophores with Cation-Triggered Emission Based on N-Methylaza-Crown-Ether Styryl Dyes
• Authors of publication: Sergey P. Gromov; Svetlana N. Dmitrieva; Artem I. Vedernikov; Nikolay A. Kurchavov; Lyudmila G. Kuz'mina; Sergey K. Sazonov; Yuri A. Strelenko; Michael V. Alfimov; Judith A. K. Howard; Evgeny N. Ushakov
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9834 - 9847
• a: 9.0412 ± 0.0003 Å
• b: 20.3132 ± 0.0006 Å
• c: 17.2983 ± 0.0005 Å
• α: 90°
• β: 101.284 ± 0.001°
• γ: 90°
• Cell volume: 3115.52 ± 0.17 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 7
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No