Information card for entry 7062564

Structure parameters

• Chemical name: [Bis(di(8-quinoline)pyridine)]Nickel(II) hexafluorophosphate acetonitrile
• Formula: C50 H36 F12 N8 Ni P2
• Calculated formula: C50 H36 F12 N8 Ni P2
• SMILES: [Ni]1234([n]5c(cccc5c5cccc6ccc[n]4c56)c4cccc5ccc[n]1c45)[n]1cccc4cccc(c5[n]2c(ccc5)c2cccc5ccc[n]3c25)c14.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC
• Title of publication: Ni(ii)-polypyridyl complexes as potential DNA binders
• Authors of publication: Sahni, Priya; Gupta, Rahat; Tripathy, Debakanta; Rath, Soumya Lipsa; Pal, Amlan K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 31
• Pages of publication: 14717 - 14725
• a: 12.757 ± 0.005 Å
• b: 15.419 ± 0.006 Å
• c: 46.854 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9216 ± 6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No