Information card for entry 4312309

Structure parameters

• Formula: C43 H41 N2 Ni O3 P
• Calculated formula: C43 H41 N2 Ni O3 P
• SMILES: [Ni]1(Oc2c(C=[N]1c1c(cccc1C(C)C)C(C)C)cc(N(=O)=O)cc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Structures of Nickel and Palladium Salicylaldiminato 1,3,5-Triaza-7-phosphaadamantane (PTA) Complexes
• Authors of publication: Donald J. Darensbourg; Cesar G. Ortiz; Jason C. Yarbrough
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6915 - 6922
• a: 9.5718 ± 0.0012 Å
• b: 12.0581 ± 0.0016 Å
• c: 15.784 ± 0.002 Å
• α: 90.158 ± 0.002°
• β: 99.214 ± 0.003°
• γ: 97.906 ± 0.003°
• Cell volume: 1780.6 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No