Information card for entry 7026110

Structure parameters

• Formula: C27 H21 N2 Ni O2 P
• Calculated formula: C27 H21 N2 Ni O2 P
• SMILES: [Ni]123N(C(=O)C[N]2=Cc2c([P]1(c1ccccc1)c1ccccc1)cccc2)c1ccccc1O3
• Title of publication: Flexible kappa4-PNN'O-tetradentate ligands: synthesis, complexation and structural studies.
• Authors of publication: Durran, Sean E.; Elsegood, Mark R. J.; Hammond, Shelly R.; Smith, Martin B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 30
• Pages of publication: 7136 - 7146
• a: 8.9313 ± 0.0004 Å
• b: 11.5187 ± 0.0006 Å
• c: 11.5474 ± 0.0006 Å
• α: 73.3268 ± 0.0008°
• β: 84.8308 ± 0.0008°
• γ: 70.0607 ± 0.0008°
• Cell volume: 1069.76 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0359
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No