Crystallography Open Database

Information card for entry 1508613

Preview

Coordinates	1508613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H40 Ag F3 N8 O11 S
Calculated formula	C37 H40 Ag F3 N8 O11 S
SMILES	[Ag]123[N]4(CC[N]1(CC[N]2(CC[N]3(CC4)Cc1ccc(N(=O)=O)cc1)Cc1ccc(N(=O)=O)cc1)Cc1ccc(N(=O)=O)cc1)Cc1ccc(N(=O)=O)cc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Argentivorous molecules: structural evidence for Ag(+)-π interactions in solution.
Authors of publication	Habata, Yoichi; Ikeda, Mari; Yamada, Sachiko; Takahashi, Hiroki; Ueno, Sumiko; Suzuki, Takatoshi; Kuwahara, Shunsuke
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	17
Pages of publication	4576 - 4579
a	13.3597 ± 0.0018 Å
b	11.0412 ± 0.0015 Å
c	18.9587 ± 0.0019 Å
α	90°
β	133.837 ± 0.006°
γ	90°
Cell volume	2017.2 ± 0.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1508613.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508613.cif
72105	2013-01-21	cif/ Adding structures of 1508607, 1508608, 1508609, 1508610, 1508611, 1508612, 1508613, 1508614, 1508615 via cif-deposit CGI script.	1508613.cif