Information card for entry 7103657

Structure parameters

• Formula: C24 H24 Cl2 N2 Zn
• Calculated formula: C24 H24 Cl2 N2 Zn
• SMILES: [Zn]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: 19.6558 ± 0.0019 Å
• b: 15.9396 ± 0.0015 Å
• c: 7.0274 ± 0.0007 Å
• α: 90°
• β: 99.317 ± 0.002°
• γ: 90°
• Cell volume: 2172.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No