Information card for entry 1567105

Structure parameters

• Formula: C89.25 H90.25 Cl21.75 N13 O2 Pd6
• Calculated formula: C89.25 H90.25 Cl21.75 N13 O2 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: 19.4857 ± 0.0002 Å
• b: 51.838 ± 0.0007 Å
• c: 14.3167 ± 0.0001 Å
• α: 90°
• β: 90.706 ± 0.001°
• γ: 90°
• Cell volume: 14460.2 ± 0.3 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: 0.1527
• Residual factor for significantly intense reflections: 0.1322
• Weighted residual factors for significantly intense reflections: 0.3489
• Weighted residual factors for all reflections included in the refinement: 0.3637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No