Information card for entry 7102202

Structure parameters

• Formula: C29 H52 N5 P Si3 Zr
• Calculated formula: C29 H52 N5 P Si3 Zr
• SMILES: [Zr]123(N([Si](C)(C)C)CC[N]3(CCN1[Si](C)(C)C)CCN2[Si](C)(C)C)N(C=Pc1ccccc1)Cc1ccccc1
• Title of publication: Insertion of benzyl isocyanide into a Zr-P bond and rearrangement. Atom-economical synthesis of a phosphaalkene.
• Authors of publication: MacMillan, Samantha N; Tanski, Joseph M; Waterman, Rory
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 40
• Pages of publication: 4172 - 4174
• a: 16.5616 ± 0.0008 Å
• b: 10.9871 ± 0.0005 Å
• c: 21.1696 ± 0.001 Å
• α: 90°
• β: 110.889 ± 0.001°
• γ: 90°
• Cell volume: 3598.9 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 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: 0.0394
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No