Information card for entry 4302041

Structure parameters

• Formula: C14 H20 I2 N2 Zn
• Calculated formula: C14 H20 I2 N2 Zn
• SMILES: I[Zn]1(I)[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: 7.6823 ± 0.0011 Å
• b: 11.6397 ± 0.0016 Å
• c: 19.385 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1733.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No