Information card for entry 7045620

Structure parameters

• Formula: C34 H39 Cl N6 Ni O6
• Calculated formula: C34 H39 Cl N6 Ni O6
• SMILES: [Ni]123([O]=C(C=C(O1)C(C)(C)C)C(C)(C)C)([N]#CC)[n]1c4ccccc4n(C)c1c1[n]2c(ccc1)c1[n]3c2c(n1C)cccc2.Cl(=O)(=O)(=O)[O-]
• Title of publication: Nickel(ii) complexes of a 3N ligand as a model for diketone cleaving unusual nickel(ii)-dioxygenase enzymes.
• Authors of publication: Ramasubramanian, Ramamoorthy; Anandababu, Karunanithi; Kumar, Mukesh; Mayilmurugan, Ramasamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 12
• Pages of publication: 4049 - 4053
• a: 9.5304 ± 0.0004 Å
• b: 10.1589 ± 0.0004 Å
• c: 19.4742 ± 0.0007 Å
• α: 76.449 ± 0.003°
• β: 88.375 ± 0.003°
• γ: 76.193 ± 0.003°
• Cell volume: 1779.25 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0872
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No