Information card for entry 7112246

Structure parameters

• Formula: C22 H35 Cl Cu N5
• Calculated formula: C22 H35 Cl Cu N5
• SMILES: [Cu](Cl)=C1N(c2c(cc(cc2C)C)C)C=CN1CCN(C)C(=N\C(C)C)\NC(C)C
• Title of publication: Synthesis of a guanidine NHC complex and its application in borylation reactions
• Authors of publication: Chia-Cheng Tai; Ming-Shiuan Yu; Yi-Lin Chen; Wen-Hang Chuang; Ting-Hua Lin; Glenn P. A. Yap; Tiow-Gan Ong
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4344
• a: 9.4056 ± 0.0001 Å
• b: 10.6321 ± 0.0002 Å
• c: 12.2114 ± 0.0002 Å
• α: 89.467 ± 0.001°
• β: 81.914 ± 0.001°
• γ: 84.451 ± 0.001°
• Cell volume: 1203.34 ± 0.03 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No