Information card for entry 1557771

Structure parameters

• Formula: C94 H100 Cl12 N12 O3 Pd6
• Calculated formula: C94 H100 Cl12 N12 O3 Pd6
• 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.[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@H]12C(=CC[C@H](C1(C)C)C2)C.O.O.O
• Title of publication: Face-selective adsorption of a prochiral compound on the chiral pore-surface of a metal-macrocycle framework (MMF) directed towards stereoselective reactions.
• Authors of publication: Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko
• Journal of publication: Faraday discussions
• Year of publication: 2021
• Journal volume: 225
• Pages of publication: 197 - 209
• a: 14.2257 ± 0.0003 Å
• b: 50.2552 ± 0.0009 Å
• c: 19.5481 ± 0.0004 Å
• α: 90°
• β: 91.9145 ± 0.0007°
• γ: 90°
• Cell volume: 13967.4 ± 0.5 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1503
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.2749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No