Information card for entry 4067016

Structure parameters

• Formula: C82 H90 K4 N2 O6 P4
• Calculated formula: C82 H90 K4 N2 O6 P4
• SMILES: [K]12([P]3([K]4([P]1(c1c(c5[n]2c(c2c3cccc2)ccc5)cccc1)(c1ccccc1)[K]1([P]2([K]3([P]41(c1c(c4[n]3c(c3c2cccc3)ccc4)cccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1)c1ccccc1)[O]1CCCC1)[O]1CCCC1)c1ccccc1)([O]1CCCC1)[O]1CCCC1
• Title of publication: A Novel Bis(phosphido)pyridine [PNP]2−Pincer Ligand and Its Potassium and Bis(dimethylamido)zirconium(IV) Complexes
• Authors of publication: Winston, Matthew S.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6408
• a: 10.1565 ± 0.0012 Å
• b: 11.1487 ± 0.0011 Å
• c: 17.888 ± 0.002 Å
• α: 85.015 ± 0.005°
• β: 87.679 ± 0.005°
• γ: 77.118 ± 0.005°
• Cell volume: 1966.6 ± 0.4 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 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: 0.1025
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.627
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No