Information card for entry 7113622

Structure parameters

• Formula: C24 H24 Cl2 Cu N2
• Calculated formula: C24 H24 Cl2 Cu N2
• SMILES: [Cu]1(Cl)(Cl)[N]2(CC#CC=CC#CC[N]1(CC2)Cc1ccccc1)Cc1ccccc1
• Title of publication: Isolation of electronic from geometric contributions to Bergman cyclization of metalloenediynes
• Authors of publication: Bhattacharyya, Sibaprasad; Clark, Aurora E.; Pink, Maren; Zaleski, Jeffrey M.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 10
• Pages of publication: 1156 - 1157
• a: 9.8606 ± 0.0002 Å
• b: 18.1537 ± 0.0004 Å
• c: 13.021 ± 0.0003 Å
• α: 90°
• β: 110.093 ± 0.001°
• γ: 90°
• Cell volume: 2188.98 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103658
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No