Information card for entry 7033614

Structure parameters

• Formula: C44 H52 N4 Ni O4
• Calculated formula: C44 H52 N4 Ni O4
• SMILES: [Ni]123Oc4cc(OCCCN5CCCCC5)ccc4C=[N]2[C@@H]([C@@H]([N]3=Cc2ccc(OCCCN3CCCCC3)cc2O1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and characterisation of nickel Schiff base complexes containing the meso-1,2-diphenylethylenediamine moiety: selective interactions with a tetramolecular DNA quadruplex.
• Authors of publication: Davis, Kimberley J.; Richardson, Christopher; Beck, Jennifer L.; Knowles, Brett M.; Guédin, Aurore; Mergny, Jean-Louis; Willis, Anthony C.; Ralph, Stephen F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3136 - 3150
• a: 20.0562 ± 0.0007 Å
• b: 10.1772 ± 0.0002 Å
• c: 22.9552 ± 0.0007 Å
• α: 90°
• β: 112.409 ± 0.0013°
• γ: 90°
• Cell volume: 4331.7 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0854
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections: 0.1475
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9693
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No