Information card for entry 7006837

Structure parameters

• Common name: Bis(3-(pyrid-2-yl)-5-aminopyrazole)bromocopper(ii) bromide methanol solvate
• Chemical name: Bis[3-(pyrid-2-yl)-5-aminopyrazole]bromocopper(II) bromide methanol solvate
• Formula: C17 H20 Br2 Cu N8 O
• Calculated formula: C17 H20 Br2 Cu N8 O
• SMILES: [Cu]12([n]3ccccc3c3[n]1[nH]c(c3)N)([n]1ccccc1c1[n]2[nH]c(c1)N)Br.[Br-].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: 8.8159 ± 0.0018 Å
• b: 21.777 ± 0.005 Å
• c: 22.26 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4273.6 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No