Information card for entry 7704583

Structure parameters

• Formula: C22 H22 N2 Ni O6
• Calculated formula: C22 H22 N2 Ni O6
• SMILES: [Ni]123Oc4cc(ccc4C=[N]2CC[N]3=C(c2ccc(O)cc2O1)c1ccccc1)O.O.O
• Title of publication: The effect of isomerism and other structural variations on the G-quadruplex DNA-binding properties of some nickel Schiff base complexes.
• Authors of publication: Pham, Son Q. T.; Richardson, Christopher; Kelso, Celine; Willis, Anthony C.; Ralph, Stephen F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 30
• Pages of publication: 10360 - 10379
• a: 7.9887 ± 0.0001 Å
• b: 20.7141 ± 0.0002 Å
• c: 12.4586 ± 0.0002 Å
• α: 90°
• β: 98.92 ± 0.001°
• γ: 90°
• Cell volume: 2036.7 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0306
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No