Information card for entry 7115653

Structure parameters

• Formula: C23 H24 N2 O10 S
• Calculated formula: C23 H24 N2 O10 S
• SMILES: s1c(ncc1C(=O)OCC)c1oc2c(c1)cc(OCC(=O)OC)c(N(CC(=O)OC)CC(=O)OC)c2
• Title of publication: Enhanced ratiometric fluorescent indicators for magnesium based on azoles of the heavier chalcogens
• Authors of publication: Mohammad S. Afzal; Jean-Philippe Pitteloud; Daniela Buccella
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11358
• a: 10.094 ± 0.0014 Å
• b: 11.5565 ± 0.0016 Å
• c: 11.7894 ± 0.0017 Å
• α: 67.376 ± 0.002°
• β: 77.489 ± 0.002°
• γ: 67.165 ± 0.002°
• Cell volume: 1166.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No