Information card for entry 7709158

Structure parameters

• Formula: C11 H8 N4
• Calculated formula: C11 H8 N4
• SMILES: n1c(n2ncc3ccncc23)cccc1
• 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: 6.9365 ± 0.0003 Å
• b: 10.1955 ± 0.0005 Å
• c: 12.7905 ± 0.0006 Å
• α: 90°
• β: 99.289 ± 0.001°
• γ: 90°
• Cell volume: 892.7 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No