Information card for entry 7119362

Structure parameters

• Formula: C43 H52 Cl8 N6 O4 Pd3
• Calculated formula: C43 H44 Cl8 N6 O4 Pd3
• SMILES: [Pd]1(Cl)(Cl)[NH]2c3ccccc3[NH]1Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C2.C(Cl)Cl.O.O.O.O
• 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: 19.5796 ± 0.0013 Å
• b: 52.142 ± 0.003 Å
• c: 14.2469 ± 0.001 Å
• α: 90°
• β: 91.162 ± 0.002°
• γ: 90°
• Cell volume: 14541.9 ± 1.6 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: 0.189
• Residual factor for significantly intense reflections: 0.1612
• Weighted residual factors for significantly intense reflections: 0.4245
• Weighted residual factors for all reflections included in the refinement: 0.4455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No