Information card for entry 7045621

Structure parameters

• Formula: C36 H30 Cl N5 Ni O3
• Calculated formula: C36 H30 Cl N5 Ni O3
• SMILES: [Ni]123(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)([OH2])[n]1c4ccccc4n(C)c1c1[n]2c(ccc1)c1[n]3c2c(n1C)cccc2.[Cl-]
• 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: 9.1764 ± 0.0004 Å
• b: 13.0535 ± 0.0006 Å
• c: 26.4288 ± 0.0009 Å
• α: 90°
• β: 98.049 ± 0.004°
• γ: 90°
• Cell volume: 3134.6 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.093
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.2238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No