Information card for entry 4302039

Structure parameters

• Formula: C24 H24 Br2 Cu N2
• Calculated formula: C24 H24 Br2 Cu N2
• SMILES: [Cu]1(Br)(Br)[N]2(CC#CC=CC#CC[N]1(CC2)Cc1ccccc1)Cc1ccccc1
• 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: 13.8998 ± 0.0008 Å
• b: 16.889 ± 0.0009 Å
• c: 19.2726 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4524.3 ± 0.4 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No