Information card for entry 4028643

Structure parameters

• Formula: C30 H39 Cl2 N2 Na O13
• Calculated formula: C30 H39 Cl2 N2 Na O13
• SMILES: c12[n+](c(/C=C/c3cc4[O]5CC[O]6CC[O]7CC[O]8[Na]9567(OCl(=[O]9)(=O)=O)[O](CCN(c4cc3)C)CC8)ccc1cccc2)CC.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: 8.3396 ± 0.0006 Å
• b: 9.657 ± 0.0008 Å
• c: 21.7107 ± 0.0017 Å
• α: 94.045 ± 0.004°
• β: 99.674 ± 0.004°
• γ: 100.827 ± 0.004°
• Cell volume: 1683.5 ± 0.2 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1726
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.2193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No