Information card for entry 7044117

Structure parameters

• Formula: C46 H50 N4 Zn
• Calculated formula: C46 H50 N4 Zn
• SMILES: C(C#Cc1ccccc1)(=[N](C(C)C)[Zn](C#Cc1ccccc1)([N](=C(C#Cc1ccccc1)NC(C)C)C(C)C)C#Cc1ccccc1)NC(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: 10.358 ± 0.002 Å
• b: 19.359 ± 0.003 Å
• c: 20.131 ± 0.003 Å
• α: 90°
• β: 100.144 ± 0.004°
• γ: 90°
• Cell volume: 3973.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No