Information card for entry 7132492

Structure parameters

• Formula: C57 H69 B N6 Ni O
• Calculated formula: C53 H59 B N6 Ni
• SMILES: [Ni](=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C)(=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(C)cc(cc1C)C)(C)B1Nc2c3c(N1)cccc3ccc2
• 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: 11.4827 ± 0.0003 Å
• b: 15.0976 ± 0.0004 Å
• c: 15.7441 ± 0.0005 Å
• α: 85.618 ± 0.002°
• β: 84.57 ± 0.002°
• γ: 75.422 ± 0.002°
• Cell volume: 2625.77 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No