Information card for entry 7013511

Structure parameters

• Formula: C31 H27 N3 Ni O6 P2 S2
• Calculated formula: C31 H27 N3 Ni O6 P2 S2
• SMILES: [Ni]123([S]=P(Cc4[n]2c(ccc4)CP(=[S]1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(ON(=[O]3)=O)ON(=O)=O
• Title of publication: Synthesis of trifunctional ligands containing thiophosphoryl, pyridine and pyridine N-oxide donor groups
• Authors of publication: Gan, Xin-min; Duesler, Eileen N.; Parveen, Sahrah; Paine, Robert T.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 24
• Pages of publication: 4704
• a: 15.431 ± 0.002 Å
• b: 18.055 ± 0.003 Å
• c: 22.931 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6388.7 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1026
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No