Information card for entry 7132489

Structure parameters

• Formula: C41 H40 B2 N6
• Calculated formula: C41 H40 B2 N6
• SMILES: N1(C(N(C=C1)c1c(cc(cc1C)C)C)=[BH]1N(c2cccc3c2c(N1)ccc3)B1Nc2c3c(N1)cccc3ccc2)c1c(cc(cc1C)C)C
• 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: 12.5356 ± 0.0001 Å
• b: 7.8928 ± 0.0001 Å
• c: 33.1689 ± 0.0003 Å
• α: 90°
• β: 92.781 ± 0.001°
• γ: 90°
• Cell volume: 3277.9 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No