Crystallography Open Database

Information card for entry 4334010

Preview

Coordinates	4334010.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 Ag F3 N4 O4 S
Calculated formula	C44 H42 Ag F3 N4 O4 S
SMILES	c12c3c4c(ccc3ccc2)ccc(C[N]23[Ag]567[CH]8c9c%10c(ccc9C[N]6(CC[NH]7CC2)CC[NH]5CC3)ccc2cccc(c%102)C=8)c4cc1.OC.S(=O)(=O)([O-])C(F)(F)F
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	19.473 ± 0.002 Å
b	16.4227 ± 0.0017 Å
c	14.1119 ± 0.0015 Å
α	90°
β	117.169 ± 0.002°
γ	90°
Cell volume	4015 ± 0.7 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.196
Weighted residual factors for all reflections included in the refinement	0.2104
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4334010.cif
99820	2014-02-03	cif/ Adding structures of 4334010 via cif-deposit CGI script.	4334010.cif