Information card for entry 7119997

Structure parameters

• Formula: C58 H76 Na2 O8 P2 Zr2
• Calculated formula: C58 H76 Na2 O8 P2 Zr2
• SMILES: [cH]12[Zr]3456789%10%11([cH]%12[cH]3[cH]4[cH]5[cH]6%12)([cH]1[cH]7[cH]8[cH]29)c1c(cccc1)C(=O)[P]1%10[P]2%11[Zr]3456789%101([cH]1[cH]3[cH]4[cH]5[cH]61)([cH]1[cH]7[cH]8[cH]9[cH]%101)c1c(cccc1)C2=O.[Na+]([O]1CCCC1)[O]1CCCC1.[O]1(CCCC1)[Na+][O]1CCCC1.O1CCCC1.C1CCCO1
• Title of publication: Insertion of sodium phosphaethynolate, Na[OCP], into a zirconium-benzyne complex.
• Authors of publication: Kieser, Jerod M.; Gilliard, Jr, Robert J; Rheingold, Arnold L.; Grützmacher, Hansjörg; Protasiewicz, John D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 37
• Pages of publication: 5110 - 5112
• a: 10.3925 ± 0.0015 Å
• b: 16.372 ± 0.002 Å
• c: 16.948 ± 0.003 Å
• α: 93.428 ± 0.005°
• β: 100.442 ± 0.004°
• γ: 98.703 ± 0.004°
• Cell volume: 2791.9 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0847
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No