Information card for entry 1568277

Structure parameters

• Formula: C46.35 H66.39 Cu N4 O5.15
• Calculated formula: C46.343 H66.38 Cu N4 O5.152
• Title of publication: C(sp³)-H cyanation by a formal copper(iii) cyanide complex.
• Authors of publication: Bower, Jamey K.; Reese, Maxwell S.; Mazin, Ilia M.; Zarnitsa, Lina M.; Cypcar, Andrew D.; Moore, Curtis E.; Sokolov, Alexander Yu; Zhang, Shiyu
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1301 - 1307
• a: 13.0154 ± 0.0003 Å
• b: 15.4677 ± 0.0003 Å
• c: 22.5915 ± 0.0005 Å
• α: 90°
• β: 97.887 ± 0.001°
• γ: 90°
• Cell volume: 4505.06 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No