Information card for entry 1508336

Structure parameters

• Formula: C27 H37 Cl Cu N3
• Calculated formula: C27 H37 Cl Cu N3
• SMILES: [Cu](Cl)=C1N(N=N(=C1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Direct C-H Carboxylation with Carbon Dioxide Using 1,2,3-Triazol-5-ylidene Copper(I) Complexes.
• Authors of publication: Inomata, Hiroshi; Ogata, Kenichi; Fukuzawa, Shin-Ichi; Hou, Zhaomin
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3986 - 3989
• a: 15.423 ± 0.004 Å
• b: 9.935 ± 0.002 Å
• c: 17.829 ± 0.005 Å
• α: 90°
• β: 105.284 ± 0.003°
• γ: 90°
• Cell volume: 2635.3 ± 1.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No