Information card for entry 1559858

Structure parameters

• Formula: C36 H55 B2 N3 Ni O4 P2
• Calculated formula: C36 H55 B2 N3 Ni O4 P2
• SMILES: [Ni]12([P](C(C)(C)C)(C(C)(C)C)CN3c4ccccc4N(B23)C[P]1(C(C)(C)C)C(C)(C)C)[NH3].O1c2ccccc2O[B]21Oc1ccccc1O2
• Title of publication: Ambiphilic boryl groups in a neutral Ni(ii) complex: a new activation mode of H₂.
• Authors of publication: Ríos, Pablo; Borge, Javier; Fernández de Córdova, Francisco; Sciortino, Giuseppe; Lledós, Agustí; Rodríguez, Amor
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2540 - 2548
• a: 17.5213 ± 0.0007 Å
• b: 20.1284 ± 0.0007 Å
• c: 12.3444 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4353.6 ± 0.3 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No