Information card for entry 7703744

Structure parameters

• Formula: C44 H52 Cl2 N4 Ni O4
• Calculated formula: C44 H52 Cl2 N4 Ni O4
• SMILES: [Ni]123Oc4cc(OCCN5CCCCC5)ccc4C(=[N]2CCC[N]3=C(c2ccc(OCCN3CCCCC3)cc2O1)c1ccccc1)c1ccccc1.ClCCl
• 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: 14.6486 ± 0.0001 Å
• b: 8.8879 ± 0.0001 Å
• c: 31.2974 ± 0.0003 Å
• α: 90°
• β: 91.8126 ± 0.0008°
• γ: 90°
• Cell volume: 4072.74 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0556
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections: 0.1397
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9957
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No