Information card for entry 4133109

Structure parameters

• Formula: C89.75 H96.62 Cl12 N14.87 O2 Pd6
• Calculated formula: C89.74 H92.61 Cl12 N14.87 O2 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: 19.5614 ± 0.0005 Å
• b: 51.55 ± 0.002 Å
• c: 14.2922 ± 0.0004 Å
• α: 90°
• β: 90.911 ± 0.002°
• γ: 90°
• Cell volume: 14410.3 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.2288
• Residual factor for significantly intense reflections: 0.1763
• Weighted residual factors for significantly intense reflections: 0.366
• Weighted residual factors for all reflections included in the refinement: 0.3914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No