Information card for entry 4312313

Structure parameters

• Formula: C26 H35 Cl2 N4 Ni O P
• Calculated formula: C26 H35 Cl2 N4 Ni O P
• SMILES: [Ni]1(Oc2c(C=[N]1c1c(cccc1C(C)C)C(C)C)cc(Cl)cc2Cl)([P]12CN3CN(C2)CN(C1)C3)C
• 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: 12.1482 ± 0.0015 Å
• b: 15.4883 ± 0.0019 Å
• c: 15.3461 ± 0.0014 Å
• α: 90°
• β: 108.203 ± 0.011°
• γ: 90°
• Cell volume: 2742.9 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.148
• 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