Crystallography Open Database

Information card for entry 1558864

Preview

Coordinates	1558864.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
255413 (current)	2020-08-18	cif/ Adding structures of 1558863, 1558864, 1558865, 1558866 via cif-deposit CGI script.	1558864.cif