Information card for entry 7119998

Structure parameters

• Formula: C40 H46 O2 P2 Si2 Zr2
• Calculated formula: C40 H46 O2 P2 Si2 Zr2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]16789%102345([cH]2[cH]8[cH]7[cH]6[cH]12)[P](=C(O[Si](C)(C)C)c1c9cccc1)[Zr]123456789([cH]%11[cH]4[cH]3[cH]2[cH]1%11)([cH]1[cH]8[cH]7[cH]6[cH]51)[P]%10=C(O[Si](C)(C)C)c1c9cccc1
• 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: 10.6157 ± 0.0018 Å
• b: 17.277 ± 0.002 Å
• c: 10.7644 ± 0.0016 Å
• α: 90°
• β: 105.752 ± 0.005°
• γ: 90°
• Cell volume: 1900.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No