Information card for entry 4133111

Structure parameters

• Formula: C98.38 H114.46 Cl12 N16.83 O6 Pd6
• Calculated formula: C96.45 H99.75 Cl12 N16.86 O6 Pd6
• Title of publication: Preferential Photoreaction in a Porous Crystal, Metal-Macrocycle Framework: Pd^II-Mediated Olefin Migration over [2+2] Cycloaddition.
• Authors of publication: Yonezawa, Hirotaka; Tashiro, Shohei; Shiraogawa, Takafumi; Ehara, Masahiro; Shimada, Rintaro; Ozawa, Takeaki; Shionoya, Mitsuhiko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16610 - 16614
• a: 19.5974 ± 0.0002 Å
• b: 51.9761 ± 0.0006 Å
• c: 14.2421 ± 0.00014 Å
• α: 90°
• β: 90.977 ± 0.001°
• γ: 90°
• Cell volume: 14504.8 ± 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: 0.1065
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2199
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No