Information card for entry 1567104

Structure parameters

• Formula: C88.2 H87.46 Cl12 N13.37 O2.7 Pd6 S0.37
• Calculated formula: C88.196 H87.464 Cl12 N13.366 O2.696 Pd6 S0.366
• 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: 19.5405 ± 0.0002 Å
• b: 51.9315 ± 0.0005 Å
• c: 14.3152 ± 0.0001 Å
• α: 90°
• β: 90.587 ± 0.001°
• γ: 90°
• Cell volume: 14525.8 ± 0.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.1209
• Weighted residual factors for significantly intense reflections: 0.3815
• Weighted residual factors for all reflections included in the refinement: 0.3983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.665
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No