Information card for entry 7062563

Structure parameters

• Chemical name: [Bis(di(1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidino)pyrazine]Nickel(II) hexafluorophosphate
• Formula: C38 H55 F12 N17 Ni P2
• Calculated formula: C38 H55 F12 N17 Ni P2
• SMILES: [Ni]1234([n]5c(N6CCCN7CCC[N]1=C67)cncc5N1CCCN5CCC[N]2=C15)[n]1c(N2CCCN5CCC[N]3=C25)cncc1N1CCCN2CCC[N]4=C12.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].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: 23.253 ± 0.004 Å
• b: 14.073 ± 0.003 Å
• c: 13.729 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4492.7 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No