Information card for entry 4312310

Structure parameters

• Formula: C32 H40 Cl2 N5 Ni O3 P
• Calculated formula: C32 H40 Cl2 N5 Ni O3 P
• SMILES: [Ni]1(Oc2ccc(N(=O)=O)cc2C=[N]1c1c(cccc1C(C)C)C(C)C)([P]12CN3CN(C1)CN(C2)C3)c1ccccc1.ClCCl
• 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: 10.1182 ± 0.0009 Å
• b: 20.5266 ± 0.0018 Å
• c: 15.5267 ± 0.0013 Å
• α: 90°
• β: 100.643 ± 0.002°
• γ: 90°
• Cell volume: 3169.3 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.1655
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No