Information card for entry 7006838

Structure parameters

• Common name: Bis(5-amino-3-(pyrid-2-yl)pyrazole)aquacopper(ii) sulfate monohydrate mono-methanol solvate
• Chemical name: Bis[5-amino-3-(pyrid-2-yl)pyrazole]aquacopper(II) sulfate monohydrate mono-methanol solvate
• Formula: C17 H24 Cu N8 O7 S
• Calculated formula: C17 H24 Cu N8 O7 S
• SMILES: [Cu]12([n]3ccccc3c3[n]1[nH]c(c3)N)([n]1ccccc1c1[n]2[nH]c(c1)N)[OH2].S(=O)(=O)([O-])[O-].O.OC
• Title of publication: Two complexes of copper(II) salts with 5-amino-3-(pyrid-2-yl)-1H-pyrazole, the prototype for a new class of ditopic ligand.
• Authors of publication: Pask, Christopher M.; Camm, Kenneth D.; Bullen, Neil J.; Carr, Michael J.; Clegg, William; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 5
• Pages of publication: 662 - 664
• a: 10.1984 ± 0.0011 Å
• b: 12.8621 ± 0.0014 Å
• c: 17.3027 ± 0.0019 Å
• α: 90°
• β: 102.705 ± 0.001°
• γ: 90°
• Cell volume: 2214.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.6814 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No