Information card for entry 4074042

Structure parameters

• Formula: C27 H42 N2 O P2 Zr
• Calculated formula: C27 H42 N2 O P2 Zr
• SMILES: [Zr]12(P(c3c4[O]2c2c(P1C(C)(C)C)cccc2C(C)(C)c4ccc3)C(C)(C)C)(N(C)C)N(C)C
• Title of publication: Mono-, Di-, and Trinuclear Complexes Featuring the New Bis(phosphido) Ligand 4,5-Bis(tert-butylphosphido)-9,9-dimethylxanthene ([POP]2−)
• Authors of publication: Turculet, Laura; McDonald, Robert
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 27
• Pages of publication: 6821
• a: 10.2363 ± 0.0012 Å
• b: 11.7846 ± 0.0014 Å
• c: 12.601 ± 0.0014 Å
• α: 86.3078 ± 0.0014°
• β: 83.192 ± 0.0014°
• γ: 72.7088 ± 0.0013°
• Cell volume: 1440.5 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0285
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No