Information card for entry 4326829

Structure parameters

• Formula: C24 H22 Cl3 N9 O3 S
• Calculated formula: C24 H22 Cl3 N9 O3 S
• SMILES: [C@@H]12[C@@H]([C@@H]([C@@H](Cn3cc(c4cccc5c4nsn5)nn3)O1)n1cc(c3ccccn3)nn1)OC(C)(C)O2.C(Cl)(Cl)Cl
• Title of publication: Intrinsically Fluorescent Glycoligands To Study Metal Selectivity
• Authors of publication: Ludivine Garcia; Stéphane Maisonneuve; Jennifer Oudinet-Sin Marcu; Régis Guillot; François Lambert; Juan Xie; Clotilde Policar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11353 - 11362
• a: 14.226 ± 0.005 Å
• b: 5.587 ± 0.005 Å
• c: 16.82 ± 0.005 Å
• α: 90°
• β: 92.784 ± 0.005°
• γ: 90°
• Cell volume: 1335.3 ± 1.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No