Information card for entry 7044118

Structure parameters

• Formula: C39 H47 N5 O Zn
• Calculated formula: C39 H47 N5 O Zn
• SMILES: [Zn]12([N](=C(C#Cc3ccccc3)N1C(C)C)C(C)C)N(C(=O)N(C(C#Cc1ccccc1)=[N]2C(C)C)C(C)C)c1c(cccc1C)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: 9.3796 ± 0.0008 Å
• b: 15.6315 ± 0.0013 Å
• c: 24.742 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3627.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1177
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No