Information card for entry 4340134

Structure parameters

• Formula: C44 H56 Br2 N4 Ni2 O2
• Calculated formula: C44 H56 Br2 N4 Ni2 O2
• SMILES: Br[Ni]12([O]3[Ni]1(Br)([OH]2)=C1N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C3)C)C)=C1N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Stereoelectronic effects in C-h bond oxidation reactions of ni(i) N-heterocyclic carbene complexes.
• Authors of publication: Poulten, Rebecca C.; López, Isidoro; Llobet, Antoni; Mahon, Mary F.; Whittlesey, Michael K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7160 - 7169
• a: 14.043 ± 0.0002 Å
• b: 15.656 ± 0.0002 Å
• c: 19.574 ± 0.0003 Å
• α: 90°
• β: 90.194 ± 0.001°
• γ: 90°
• Cell volume: 4303.46 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No