Information card for entry 7044876

Structure parameters

• Formula: C45 H46 B N7 Ni O4
• Calculated formula: C45 H46 B N7 Ni O4
• SMILES: [Ni]123([O]=C(OCC)C(=C(O1)OCC)c1ccccc1)[n]1n(c(cc1c1ccccc1)C)[BH](n1[n]2c(cc1C)c1ccccc1)n1[n]3c(cc1C)c1ccccc1.N#CC
• Title of publication: O2 activation at a trispyrazolylborato nickel(ii) malonato complex
• Authors of publication: Hoof, S.; Sallmann, M.; Herwig, C.; Braun-Cula, B.; Limberg, C.
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 10.0918 ± 0.0005 Å
• b: 19.4765 ± 0.0011 Å
• c: 20.9089 ± 0.0012 Å
• α: 90°
• β: 92.711 ± 0.002°
• γ: 90°
• Cell volume: 4105.1 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0595
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No