Information card for entry 7132490

Structure parameters

• Formula: C54 H56 B N4 Ni O4
• Calculated formula: C54 H56 B N4 Ni O4
• SMILES: [Ni](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1c2ccccc2O[B]21Oc1ccccc1O2
• Title of publication: Contrasting reactivity of B-Cl and B-H bonds at [Ni(IMes)₂] to form unsupported Ni-boryls.
• Authors of publication: Audsley, Gabrielle; Carpentier, Ambre; Pécharman, Anne-Frédérique; Wright, James; Roseveare, Thomas M.; Clark, Ewan R.; Macgregor, Stuart A.; Riddlestone, Ian M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 7
• Pages of publication: 874 - 877
• a: 12.2169 ± 0.0002 Å
• b: 15.9479 ± 0.0002 Å
• c: 24.7366 ± 0.0004 Å
• α: 90°
• β: 98.364 ± 0.001°
• γ: 90°
• Cell volume: 4768.27 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No