Information card for entry 2019486

Structure parameters

• Chemical name: Tetraaquabis(1,1'-dimethyl-4,4'-bipyrazole-κ<i>N</i>^2^)cobalt(II) dichloride‒1,1'-dimethyl-4,4'-bipyrazole‒water (1/2/2)
• Formula: C32 H52 Cl2 Co N16 O6
• Calculated formula: C32 H52 Cl2 Co N16 O6
• SMILES: Cn1cc(c[n]1[Co]([OH2])([OH2])([n]1cc(cn1C)c1cn(C)nc1)([OH2])[OH2])c1cn(C)nc1.Cn1ncc(c1)c1cn(C)nc1.n1(ncc(c1)c1cn(nc1)C)C.O.[Cl-].O.[Cl-]
• Title of publication: Cobalt(II) chloride complexes with 1,1'-dimethyl-4,4'-bipyrazole featuring first- and second-sphere coordination of the ligand
• Authors of publication: Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 272 - 276
• a: 9.2087 ± 0.0008 Å
• b: 11.1415 ± 0.001 Å
• c: 12.2523 ± 0.001 Å
• α: 63.071 ± 0.002°
• β: 83.665 ± 0.003°
• γ: 72.592 ± 0.002°
• Cell volume: 1068.96 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes