Information card for entry 1558864

Structure parameters

• Formula: C30 H54 Au3 Co2 N6 Na3.33 O45 S6
• Calculated formula: C30 H54 Au3 Co2 N6 Na3.33333 O45 S6
• SMILES: C1([C@@H](C(=O)[O-])[NH2][Co]2345[NH2][C@@H](C(C)([S]4[Au][S]4C([C@H]([NH2][Co]674([NH2][C@@H](C(C)(C)[S]6[Au][S]13)C(=O)[O-])[NH2][C@@H](C(C)([S]7[Au][S]5C([C@H]([NH2]2)C(=O)[O-])(C)C)C)C(=O)[O-])C(=O)[O-])(C)C)C)C(=O)[O-])(C)C.[Na+].O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.C1([C@@H](C(=O)[O-])[NH2][Co]2345[NH2][C@@H](C(C)([S]4[Au][S]4C([C@H]([NH2][Co]674([NH2][C@@H](C(C)(C)[S]6[Au][S]13)C(=O)[O-])[NH2][C@@H](C(C)([S]7[Au][S]5C([C@H]([NH2]2)C(=O)[O-])(C)C)C)C(=O)[O-])C(=O)[O-])(C)C)C)C(=O)[O-])(C)C.C1([C@@H](C(=O)[O-])[NH2][Co]2345[NH2][C@@H](C(C)([S]4[Au][S]4C([C@H]([NH2][Co]674([NH2][C@@H](C(C)(C)[S]6[Au][S]13)C(=O)[O-])[NH2][C@@H](C(C)([S]7[Au][S]5C([C@H]([NH2]2)C(=O)[O-])(C)C)C)C(=O)[O-])C(=O)[O-])(C)C)C)C(=O)[O-])(C)C.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Self-assembly of Cyclic Hexamers of γ-Cyclodextrin in a Metallosupramolecular Framework with D-Penicillamine
• Authors of publication: Somsri, Supattra; Kuwamura, Naoto; Kojima, Tatsuhiro; Yoshinari, Nobuto; Konno, Takumi
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 41.407 ± 0.003 Å
• b: 41.407 ± 0.003 Å
• c: 41.407 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 70994 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 199
• Hermann-Mauguin space group symbol: I 21 3
• Hall space group symbol: I 2b 2c 3
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.4248 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No