Information card for entry 7229559

Structure parameters

• Formula: C27.5 H32 Cl Cu N2 O3.5
• Calculated formula: C27.5 H32 Cl Cu N2 O3.5
• Title of publication: Bifunctional N-heterocyclic carbene ligands for Cu-catalyzed direct C‒H carboxylation with CO2
• Authors of publication: Park, Da-Ae; Ryu, Ji Yeon; Lee, Junseong; Hong, Sukwon
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 83
• Pages of publication: 52496
• a: 10.6797 ± 0.0002 Å
• b: 11.1444 ± 0.0002 Å
• c: 13.1053 ± 0.0002 Å
• α: 99.8551 ± 0.0008°
• β: 103.208 ± 0.0008°
• γ: 116.218 ± 0.0007°
• Cell volume: 1294.49 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No