Crystallography Open Database

Information card for entry 4334007

Preview

Coordinates	4334007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H54 Ag F3 N6 O4 S
Calculated formula	C48 H48 Ag F3 N6 O4 S
SMILES	[Ag]1234[CH]5=C(C[N]61CC[NH]2CC[N]3(CC[NH]4CC6)Cc1ccc(cc1)N(c1ccccc1)c1ccccc1)C=CC(=C5)N(c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].CO
Title of publication	Argentivorous Molecules Bearing Two Aromatic Side-Arms: Ag±π and CH-π Interactions in the Solid State and in Solution
Authors of publication	Yoichi Habata; Aya Taniguchi; Mari Ikeda; Takao Hiraoka; Noriko Matsuyama; Sakiko Otsuka; Shunsuke Kuwahara
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2542 - 2549
a	10.1046 ± 0.0009 Å
b	9.942 ± 0.0008 Å
c	22.717 ± 0.002 Å
α	90°
β	99.837 ± 0.002°
γ	90°
Cell volume	2248.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1781
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
179443 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/40.	4334007.cif
99817	2014-02-03	cif/ Adding structures of 4334007 via cif-deposit CGI script.	4334007.cif