Information card for entry 4028644

Structure parameters

• Formula: C30 H40 Cl2 K N2 O13.5
• Calculated formula: C30 H40 Cl2 K N2 O13.5
• SMILES: Cl(=O)(=O)(=O)[O-].[O]12c3c([N]4(C)[K]5671(OCl(=O)(=O)=O)([OH2])[O](CC2)CC[O]5CC[O]6CC[O]7CC4)ccc(/C=C/c1[n+](c2ccccc2cc1)CC)c3
• 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: 8.8035 ± 0.0003 Å
• b: 9.5442 ± 0.0003 Å
• c: 23.1098 ± 0.0008 Å
• α: 90.879 ± 0.002°
• β: 98.589 ± 0.002°
• γ: 115.328 ± 0.002°
• Cell volume: 1728.57 ± 0.11 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: 0.166
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2698
• Weighted residual factors for all reflections included in the refinement: 0.3077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No