Information card for entry 7156859

Structure parameters

• Formula: C64 H82 Cu2 N4 O4 S2
• Calculated formula: C64 H82 Cu2 N4 O4 S2
• Title of publication: NHC-copper-thiophene-2-carboxylate complex for the hydroboration of terminal alkynes.
• Authors of publication: Jang, Won Jun; Kang, Byung-Nam; Lee, Ji Hun; Choi, Yoon Mi; Kim, Chong-Hyeak; Yun, Jaesook
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5249 - 5252
• a: 22.6003 ± 0.0004 Å
• b: 12.4998 ± 0.0002 Å
• c: 22.7021 ± 0.0004 Å
• α: 90°
• β: 104.127 ± 0.001°
• γ: 90°
• Cell volume: 6219.37 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No