Crystallography Open Database

Information card for entry 1513642

Preview

Coordinates	1513642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H84 Ag6 B6 Cl0 F24 N12 O24
Calculated formula	C92 H84 Ag6 B6 F24 N12 O24
SMILES	[Ag]1[n]2ccc(C(=O)OCC3(COC(=O)c4cc[n]([Ag][n]5ccc(cc5)C(=O)OCC(COC(=O)c5cc[n]([Ag][n]6ccc(cc6)C(=O)OCC6(C)COC(=O)c7cc[n]([Ag][n]8ccc(C(=O)OCC(COC(=O)c9cc[n]([Ag][n]%10ccc(C(=O)OC6)cc%10)cc9)(C)COC(=O)c6cc[n]1cc6)cc8)cc7)cc5)(C)COC(=O)c1cc[n]([Ag][n]5ccc(C(=O)OC3)cc5)cc1)cc4)C)cc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	A controllable and dynamic assembly system based on discrete metallocages
Authors of publication	Chen, Qihui; Jiang, Feilong; Yuan, Daqiang; Lyu, Guangxun; Chen, Lian; Hong, Maochun
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	483
a	22.7 ± 0.0018 Å
b	22.7 ± 0.0018 Å
c	24.198 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	12469 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1946
Weighted residual factors for all reflections included in the refinement	0.1972
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513642.cif
105094	2014-03-11	cif/ Adding structures of 1513642, 1513643 via cif-deposit CGI script.	1513642.cif