Information card for entry 4119675

Structure parameters

• Formula: C79 H69 B F20 N3 P Zr
• Calculated formula: C79 H69 B F20 N3 P Zr
• SMILES: [Zr]123456789([N](N=Nc%10c(cc(cc%10C)C)C)=P(C\1=C(\C)c1ccccc1)(c1ccccc1)c1ccccc1)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)[c]1([c]2([c]9([c]8([c]71C)C)C)C)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C1CCCC1
• Title of publication: Reactions of a Cationic Geminal Zr+/P Pair with Small Molecules
• Authors of publication: Xin Xu; Gerald Kehr; Constantin G. Daniliuc; Gerhard Erker
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6465 - 6476
• a: 40.5492 ± 0.0006 Å
• b: 14.9195 ± 0.0002 Å
• c: 24.7606 ± 0.0004 Å
• α: 90°
• β: 99.432 ± 0.001°
• γ: 90°
• Cell volume: 14777 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No