Information card for entry 4306921

Structure parameters

• Formula: C36 H30 Cl2 N3 Ni O3 P
• Calculated formula: C36 H30 Cl2 N3 Ni O3 P
• SMILES: [Ni]123N(c4c([N]2=Cc2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc4)C(=O)CN3C(=O)OCc1ccccc1.C(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: 11.8195 ± 0.0005 Å
• b: 12.3734 ± 0.0005 Å
• c: 12.4974 ± 0.0005 Å
• α: 89.552 ± 0.002°
• β: 65.19 ± 0.002°
• γ: 85.84 ± 0.002°
• Cell volume: 1654.13 ± 0.12 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: 0.0506
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No