Information card for entry 7102258

Structure parameters

• Formula: C36 H54 B N Ni O3 P2
• Calculated formula: C36 H54 B N Ni O3 P2
• SMILES: [Ni]12([P](c3cc(C)ccc3N1c1ccc(C)cc1[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)B1Oc2c(O1)cccc2.CCOCC
• Title of publication: Structural elucidation of a nickel boryl complex. A recyclable borylation Ni(II) reagent of bromobenzene.
• Authors of publication: Adhikari, Debashis; Huffman, John C; Mindiola, Daniel J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 43
• Pages of publication: 4489 - 4491
• a: 9.6521 ± 0.0007 Å
• b: 12.1376 ± 0.0009 Å
• c: 15.95 ± 0.0011 Å
• α: 94.662 ± 0.002°
• β: 91.022 ± 0.002°
• γ: 100.029 ± 0.002°
• Cell volume: 1833 ± 0.2 ų
• Cell temperature: 132 ± 2 K
• Ambient diffraction temperature: 132 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No