Information card for entry 7024901

Structure parameters

• Formula: C90 H78 B Br N2 O P2 Zn
• Calculated formula: C90 H78 B Br N2 O P2 Zn
• SMILES: [Zn]1([N](=P(c2c3oc4c(c3ccc2)cccc4P(=[N]1c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1Br
• 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: 17.7836 ± 0.0009 Å
• b: 21.8185 ± 0.0011 Å
• c: 19.8868 ± 0.001 Å
• α: 90°
• β: 100.504 ± 0.001°
• γ: 90°
• Cell volume: 7587 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0634
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No