Information card for entry 1567107

Structure parameters

• Formula: C179.1 H185.56 Cl24 N25 O2 Pd12
• Calculated formula: C179.1 H185.56 Cl24 N25 O2 Pd12
• Title of publication: Highly selective acid-catalyzed olefin isomerization of limonene to terpinolene by kinetic suppression of overreactions in a confined space of porous metal–macrocycle frameworks
• Authors of publication: He, Wei; Tashiro, Shohei; Shionoya, Mitsuhiko
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 14.3205 ± 0.0001 Å
• b: 50.1973 ± 0.0012 Å
• c: 19.4935 ± 0.0003 Å
• α: 90°
• β: 91.679 ± 0.001°
• γ: 90°
• Cell volume: 14006.9 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1966
• Residual factor for significantly intense reflections: 0.1752
• Weighted residual factors for significantly intense reflections: 0.4605
• Weighted residual factors for all reflections included in the refinement: 0.4764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.795
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No