Information card for entry 7716185

Structure parameters

• Formula: C49 H56 N2 O2
• Calculated formula: C49 H56 N2 O2
• Title of publication: Zinc amidinate-catalysed cyclization reaction of carbodiimide and alkynes. An insight into the mechanism.
• Authors of publication: Parra-Cadenas, Blanca; Ginés, Carlos; García-Vivó, Daniel; Elorriaga, David; Carrillo-Hermosilla, Fernando
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 9.426 ± 0.002 Å
• b: 10.912 ± 0.002 Å
• c: 21.672 ± 0.005 Å
• α: 102.253 ± 0.003°
• β: 97.132 ± 0.003°
• γ: 103.187 ± 0.003°
• Cell volume: 2085.7 ± 0.8 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1216
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No