Information card for entry 7045217

Structure parameters

• Formula: C30 H33 Cl F3 N5 Ni O3 S
• Calculated formula: C30 H33 Cl F3 N5 Ni O3 S
• SMILES: [Ni]12(Cl)[n]3c(CN4C=1N(c1c4cccc1)CCCC)cccc3CN1C=2N(c2c1cccc2)CCCC.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis and comparison of nickel, palladium, and platinum bis(N-heterocyclic carbene) pincer complexes for electrocatalytic CO₂ reduction.
• Authors of publication: Therrien, J. A.; Wolf, M. O.; Patrick, B. O.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 6
• Pages of publication: 1827 - 1840
• a: 10.561 ± 0.003 Å
• b: 10.647 ± 0.003 Å
• c: 14.867 ± 0.004 Å
• α: 89.824 ± 0.008°
• β: 89.273 ± 0.008°
• γ: 67.244 ± 0.008°
• Cell volume: 1541.4 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No