Information card for entry 1548565

Structure parameters

• Formula: C37 H51.88 Br4 Co N3 O Zn
• Calculated formula: C37 H51.884 Br4 Co N3 O Zn
• SMILES: Br[Co]12([Br][Zn](Br)(Br)[O]3CCCC3)[N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Regioselective Simmons-Smith-type cyclopropanations of polyalkenes enabled by transition metal catalysis.
• Authors of publication: Werth, Jacob; Uyeda, Christopher
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1604 - 1609
• a: 12.6608 ± 0.0008 Å
• b: 17.559 ± 0.0013 Å
• c: 18.5345 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4120.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No