Information card for entry 4306920

Structure parameters

• Formula: C36 H29 Cl3 N3 O3 P Pd
• Calculated formula: C36 H29 Cl3 N3 O3 P Pd
• SMILES: [Pd]123N(c4c([N]2=Cc2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc4)C(=O)CN3C(=O)OCc1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Coordination Studies of a New Unsymmetrical κ4-PNN'N''-Tetradentate Ligand: Stepwise Formation and Structural Characterization
• Authors of publication: Sean E. Durran; Mark R. J. Elsegood; Shelly R. Hammond; Martin B. Smith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2755 - 2766
• a: 12.1068 ± 0.0006 Å
• b: 12.4003 ± 0.0006 Å
• c: 12.6708 ± 0.0006 Å
• α: 88.378 ± 0.002°
• β: 86.176 ± 0.002°
• γ: 63.823 ± 0.002°
• Cell volume: 1703.34 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No