Information card for entry 4133110

Structure parameters

• Formula: C102.62 H103.47 Cl12 N17.69 O5.6 Pd6
• Calculated formula: C102.64 H103.504 Cl12 N17.696 O5.604 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: 19.58634 ± 0.00019 Å
• b: 52.1165 ± 0.0005 Å
• c: 14.22037 ± 0.00014 Å
• α: 90°
• β: 91.446 ± 0.001°
• γ: 90°
• Cell volume: 14511.1 ± 0.2 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: 0.1209
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No