Information card for entry 7119361

Structure parameters

• Formula: C91.75 H99.7 Cl12.48 N14.43 O4.45 Pd6 S0.48
• Calculated formula: C91.7528 H93.2147 Cl12.4829 N14.4277 O4.4487 Pd6 S0.4829
• Title of publication: Non-covalent immobilisation of p-toluenesulfonic acid in a porous molecular crystal for size-specific acid-catalysed reactions
• Authors of publication: Shohei; Tashiro; Hirotaka; Yonezawa; Ryou; Kubota; Tsutomu; Umeki; Mitsuhiko; Shionoya
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7657
• a: 19.6264 ± 0.0006 Å
• b: 52.3974 ± 0.0015 Å
• c: 14.3627 ± 0.0004 Å
• α: 90°
• β: 90.6803 ± 0.0011°
• γ: 90°
• Cell volume: 14769.2 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• 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: 0.1446
• Residual factor for significantly intense reflections: 0.1043
• Weighted residual factors for significantly intense reflections: 0.3119
• Weighted residual factors for all reflections included in the refinement: 0.3529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No