Information card for entry 4026580

Structure parameters

• Chemical name: Chiral Cu(I)-Cl-pyrazolyl-complex
• Formula: C53 H58 Cl Cu N2 O
• Calculated formula: C53 H58 Cl Cu N2 O
• SMILES: C1(=[Cu]Cl)N(C=CN1c1c(cc(C)cc1[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1)c1c(cc(C)cc1[C@@H](C)c1ccccc1)[C@@H](C)c1ccccc1.C(C)OCC
• Title of publication: Design and Synthesis of C2-Symmetric N-Heterocyclic Carbene Precursors and Metal Carbenoids
• Authors of publication: Abigail Albright; Daniel Eddings; Regina Black; Christopher J. Welch; Nikolay N. Gerasimchuk; Robert E. Gawley
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7341 - 7351
• a: 15.7516 ± 0.0011 Å
• b: 11.2673 ± 0.0008 Å
• c: 14.1985 ± 0.001 Å
• α: 90°
• β: 115.097 ± 0.001°
• γ: 90°
• Cell volume: 2282 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No