Information card for entry 7703746

Structure parameters

• Formula: C56 H74 N6 Ni O6
• Calculated formula: C56 H74 N6 Ni O6
• SMILES: [Ni]123Oc4cc(OCCN5CCCCC5)ccc4C(=[N]2CC[N]3=C(c2ccc(OCCN3CCCCC3)cc2O1)c1ccc(OCCN2CCCCC2)cc1)c1ccc(OCCN2CCCCC2)cc1
• Title of publication: A new class of quadruplex DNA-binding nickel Schiff base complexes.
• Authors of publication: Pham, Son Q. T.; Assadawi, Nawal; Wells, Jadon; Sophocleous, Reece A.; Davis, Kimberley J.; Yu, Haibo; Sluyter, Ronald; Dillon, Carolyn T.; Kelso, Celine; Beck, Jennifer L.; Willis, Anthony C.; Richardson, Christopher; Ralph, Stephen F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 15
• Pages of publication: 4843 - 4860
• a: 10.5477 ± 0.0005 Å
• b: 15.4745 ± 0.0006 Å
• c: 16.5986 ± 0.0008 Å
• α: 88.093 ± 0.003°
• β: 83.802 ± 0.004°
• γ: 70.576 ± 0.004°
• Cell volume: 2540.1 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections: 0.1766
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9641
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No