Information card for entry 4340138

Structure parameters

• Formula: C36 H30 Br2 Ni O2 P2
• Calculated formula: C36 H30 Br2 Ni O2 P2
• SMILES: Br[Ni](Br)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.98 ± 0.0002 Å
• b: 10.003 ± 0.0002 Å
• c: 10.456 ± 0.0002 Å
• α: 65.486 ± 0.001°
• β: 63.506 ± 0.001°
• γ: 89.169 ± 0.001°
• Cell volume: 831.13 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No