Information card for entry 4302040

Structure parameters

• Formula: C14 H20 Cl2 Cu N2
• Calculated formula: C14 H20 Cl2 Cu N2
• SMILES: [Cu]1(Cl)(Cl)[N]2(CC#CC=CC#CC[N]1(CC2)CC)CC
• Title of publication: Structure Modulated Electronic Contributions to Metalloenediyne Reactivity: Synthesis and Thermal Bergman Cyclization of MLX2 Compounds
• Authors of publication: Sibaprasad Bhattacharyya; Aurora E. Clark; Maren Pink; Jeffrey M. Zaleski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3916 - 3925
• a: 7.751 ± 0.0004 Å
• b: 18.8432 ± 0.0009 Å
• c: 10.3886 ± 0.0005 Å
• α: 90°
• β: 96.7566 ± 0.0013°
• γ: 90°
• Cell volume: 1506.76 ± 0.13 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No