Information card for entry 7044121

Structure parameters

• Formula: C59 H76 N9 Zn2
• Calculated formula: C60 H76 N8 Zn2
• SMILES: [Zn]12([N](=C(C#Cc3ccccc3)N([Zn]3([N](=C(C#Cc4ccccc4)N1C(C)C)C(C)C)[N](=C(C#Cc1ccccc1)N3C(C)C)C(C)C)C(C)C)C(C)C)[N](=C(C#Cc1ccccc1)N2C(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: 36.64 ± 0.01 Å
• b: 9.4509 ± 0.001 Å
• c: 34.379 ± 0.006 Å
• α: 90°
• β: 98.993 ± 0.011°
• γ: 90°
• Cell volume: 11758 ± 4 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: 0.0812
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No