Information card for entry 4028641

Structure parameters

• Formula: C26 H37 Ba Cl3 N2 O18 S
• Calculated formula: C26 H37 Ba Cl3 N2 O18 S
• SMILES: [Ba]12345([OH2])(OCl(=O)(=O)=O)(OCl(=O)(=O)=O)(OCl(=[O]1)(=O)=O)[O]1c6c([N]2(C)CC[O]5CC[O]4CC[O]3CC1)ccc(/C=C/c1sc3ccccc3[n+]1CC)c6.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: 8.7392 ± 0.0008 Å
• b: 12.4179 ± 0.0011 Å
• c: 17.0087 ± 0.0015 Å
• α: 75.226 ± 0.004°
• β: 80.385 ± 0.004°
• γ: 84.548 ± 0.004°
• Cell volume: 1757.1 ± 0.3 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1734
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No