Information card for entry 4117477

Structure parameters

• Formula: C49 H52 B10 Ni P2
• Calculated formula: C49 H52 B10 Ni P2
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)[C]1345[C]678(C(=C2c2ccccc2)c2ccccc2)[BH]291[BH]1%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]691[BH]142[BH]573[BH]8%1161.c1(ccccc1)C
• Title of publication: Transition-Metal-Promoted or -Catalyzed Exocyclic Alkyne Insertion via Zirconacyclopentene with Carborane Auxiliary: Formation of Symmetric or Unsymmetric Benzocarboranes
• Authors of publication: Shikuo Ren; Zaozao Qiu; Zuowei Xie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 3242 - 3254
• a: 11.068 ± 0.016 Å
• b: 21.3 ± 0.03 Å
• c: 20.99 ± 0.03 Å
• α: 90°
• β: 90.45 ± 0.03°
• γ: 90°
• Cell volume: 4948 ± 12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1029
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No