Information card for entry 4079958

Structure parameters

• Formula: C342 H502 Br16 N32 O44 S11
• Calculated formula: C342 H498 Br16 N32 O44 S11
• Title of publication: Electrochemical Synthesis of a Tetradentate Copper N-Heterocyclic Carbene Calix[4]arene and Its Transmetalation to Palladium: Activity of the Palladium Complex in Suzuki‒Miyaura Cross-Coupling
• Authors of publication: Bullough, Emma K.; Little, Marc A.; Willans, Charlotte E.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 570
• a: 18.4774 ± 0.0016 Å
• b: 22.385 ± 0.0019 Å
• c: 27.557 ± 0.002 Å
• α: 99.003 ± 0.004°
• β: 98.53 ± 0.004°
• γ: 96.578 ± 0.004°
• Cell volume: 11021.8 ± 1.6 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: 0.1237
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2802
• Weighted residual factors for all reflections included in the refinement: 0.3059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No