Information card for entry 4340135

Structure parameters

• Formula: C46 H60 Br2 N4 Ni2 O2
• Calculated formula: C46 H60 Br2 N4 Ni2 O2
• SMILES: Br[Ni]123[Ni](Br)([O]1Cc1c(N4C=3N(CCCC4)c3c(cc(cc3C)C)C)c(cc(c1)C)C)([OH]2)=C1N(CCCCN1c1c(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: 12.673 ± 0.0002 Å
• b: 12.847 ± 0.0003 Å
• c: 16.081 ± 0.0003 Å
• α: 101.027 ± 0.001°
• β: 110.711 ± 0.001°
• γ: 104.94 ± 0.001°
• Cell volume: 2247.65 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0809
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No