Information card for entry 4067284

Structure parameters

• Formula: C31 H40 Cl Cu N2 O4
• Calculated formula: C31 H40 Cl Cu N2 O4
• SMILES: c1(c(cc(cc1C(C)C)C(=O)OC)C(C)C)N1C=CN(c2c(cc(cc2C(C)C)C(=O)OC)C(C)C)C1=[Cu]Cl
• Title of publication: Cu2O: A Versatile Reagent for Base-Free Direct Synthesis of NHC-Copper Complexes and Decoration of 3D-MOF with Coordinatively Unsaturated NHC-Copper Species
• Authors of publication: Chun, Jiseul; Lee, Han Sol; Jung, Il Gu; Lee, Soon Won; Kim, Hae Jin; Son, Seung Uk
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 1518
• a: 15.848 ± 0.004 Å
• b: 9.503 ± 0.002 Å
• c: 21.959 ± 0.004 Å
• α: 90°
• β: 106.577 ± 0.006°
• γ: 90°
• Cell volume: 3169.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1244
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No