Information card for entry 4340136

Structure parameters

• Formula: C44 H54 Br0.4 Cl1.6 N4 Ni2 O2
• Calculated formula: C44 H54 Br0.4 Cl1.6 N4 Ni2 O2
• 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: 12.853 ± 0.0002 Å
• b: 13.407 ± 0.0002 Å
• c: 14.842 ± 0.0003 Å
• α: 107.486 ± 0.001°
• β: 99.498 ± 0.001°
• γ: 114.349 ± 0.001°
• Cell volume: 2095.99 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No