Information card for entry 1567106

Structure parameters

• Formula: C86 H87 Cl12 N13 O Pd6
• Calculated formula: C86 H87 Cl12 N13 O Pd6
• 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: 19.6017 ± 0.0001 Å
• b: 52.3627 ± 0.0004 Å
• c: 14.3397 ± 0.0001 Å
• α: 90°
• β: 90.6 ± 0.001°
• γ: 90°
• Cell volume: 14717.4 ± 0.17 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• 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: 0.1213
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.3449
• Weighted residual factors for all reflections included in the refinement: 0.3596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.546
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No