Crystallography Open Database

Information card for entry 4334011

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Structure parameters

Formula	C36 H40 Cu F6 N4 O8 S2
Calculated formula	C36 H40 Cu F6 N4 O8 S2
SMILES	[Cu]123([N]4(CC[NH]2CC[N]1(Cc1ccc(Oc2ccccc2)cc1)CC[NH]3CC4)Cc1ccc(Oc2ccccc2)cc1)OS(=O)(=O)C(F)(F)F.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	9.2895 ± 0.0004 Å
b	13.2922 ± 0.0006 Å
c	30.4225 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3756.5 ± 0.3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334011.cif
179443	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.	4334011.cif
99821	2014-02-03	cif/ Adding structures of 4334011 via cif-deposit CGI script.	4334011.cif