Information card for entry 7044120

Structure parameters

• Formula: C34 H48 N4 Zn2
• Calculated formula: C34 H48 N4 Zn2
• SMILES: [Zn]1(CC)[N](C(C)C)=C(C#Cc2ccccc2)N([Zn](CC)[N](C(C)C)=C(C#Cc2ccccc2)N1C(C)C)C(C)C
• Title of publication: Simple ZnEt2 as catalyst in carbodiimide hydroalkynylation: structural and mechanistic studies
• Authors of publication: Martínez, Antonio; Moreno-Blázquez, Sonia; Rodriguez-Dieguez, Antonio; Ramos, Alberto; Fernandez-Galan, Rafael; Antiñolo, Antonio; CARRILLO-HERMOSILLA, FERNANDO
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.1553 ± 0.0004 Å
• b: 13.1015 ± 0.0006 Å
• c: 15.1781 ± 0.0014 Å
• α: 75.648 ± 0.001°
• β: 73.492 ± 0.001°
• γ: 78.631 ± 0.002°
• Cell volume: 1675.26 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No