Information card for entry 7709165

Structure parameters

• Formula: C11 H18 N6 O11 Zn
• Calculated formula: C11 H18 N6 O11 Zn
• SMILES: [Zn]1([OH2])([OH2])([OH2])([OH2])[n]2c(n3[n]1cc1ccncc31)cccc2.O.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Ligand isomerism fine-tunes structure and stability in zinc complexes of fused pyrazolopyridines
• Authors of publication: Swarbrook, Amelia M.; Weekes, Rohan J.; Goodwin, Jack W.; Hawes, Chris S.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 6.9228 ± 0.0007 Å
• b: 15.0043 ± 0.0014 Å
• c: 17.534 ± 0.0015 Å
• α: 90°
• β: 98.558 ± 0.002°
• γ: 90°
• Cell volume: 1801 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No