Information card for entry 4083074

Structure parameters

• Formula: C30 H30 B Cl N2
• Calculated formula: C30 H30 B Cl N2
• SMILES: ClCCn1c[n+](cc1)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Effects of Phosphine‒Carbene Substitutions on the Electrochemical and Thermodynamic Properties of Nickel Complexes
• Authors of publication: Galan, Brandon R.; Wiedner, Eric S.; Helm, Monte L.; Linehan, John C.; Appel, Aaron M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 9
• Pages of publication: 2287
• a: 10.2046 ± 0.0008 Å
• b: 20.1274 ± 0.0019 Å
• c: 12.3318 ± 0.0012 Å
• α: 90°
• β: 92.659 ± 0.003°
• γ: 90°
• Cell volume: 2530.1 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140.15 K
• Number of distinct elements: 5
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No