Information card for entry 4349759

Structure parameters

• Common name: [(PZ5Me2)Co(OH2)](OTf)2
• Chemical name: aqua(2,6-bis(1,1-bis(2-pyrazyl)ethyl)pyrazine)cobalt(II) trifluoromethanesulfonate
• Formula: C32 H31 Co F6 N13 O7 S2
• Calculated formula: C32 H31 Co F6 N13 O7 S2
• SMILES: C(#N)C.C(#N)C.C(#N)C.[OH2][Co]1234[n]5ccncc5C(C)(c5cncc[n]15)c1cncc(C(C)(c5cncc[n]35)c3cncc[n]43)[n]21.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Synthesis of a pentadentate, polypyrazine ligand and its application in cobalt-catalyzed hydrogen production
• Authors of publication: Chen, Lizhu; Khadivi, Amir; Singh, Manpreet; Jurss, Jonah W.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 1649
• a: 13.9091 ± 0.0007 Å
• b: 18.0464 ± 0.0009 Å
• c: 16.7575 ± 0.0008 Å
• α: 90°
• β: 113.296 ± 0.002°
• γ: 90°
• Cell volume: 3863.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No