Information card for entry 7024900

Structure parameters

• Formula: C86 H77 B N2 O3 P2 Zn
• Calculated formula: C86 H77 B N2 O3 P2 Zn
• SMILES: [Zn]12([N](=P(c3c4oc5c(c4ccc3)cccc5P(=[N]1c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)[O]=C(O2)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Cationic organozinc complexes of a bis(phosphinimine) pincer ligand: synthesis, structural and polymerization studies.
• Authors of publication: Wheaton, Craig A.; Hayes, Paul G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3861 - 3869
• a: 17.8781 ± 0.0011 Å
• b: 21.6874 ± 0.0013 Å
• c: 19.8464 ± 0.0012 Å
• α: 90°
• β: 101.083 ± 0.001°
• γ: 90°
• Cell volume: 7551.5 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1138
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No