Crystallography Open Database

Information card for entry 4333290

Preview

Coordinates	4333290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H73 Ag3 Cl6 F9 N3 O12 S12
Calculated formula	C50 H69 Ag3 Cl6 F9 N3 O12 S12
SMILES	[Ag]1234[N]5(CC[S]1CC[S]2([Ag]126[N]7(CC[S]1CC[S]2([Ag]128[N]9(CC[S]1CCS42CC[S]8CC9)Cc1cc(cc(c1)Cl)Cl)CC[S]6CC7)Cc1cc(cc(c1)Cl)Cl)CC[S]3CC5)Cc1cc(cc(c1)Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].CO.CO.O
Title of publication	Substituent Effects on the Structures of Silver Complexes with Monoazatrithia-12-Crown-4 Ethers Bearing Substituted Aromatic Rings
Authors of publication	Habata, Yoichi; Noto, Kanae; Osaka, Futoshi
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Journal issue	16
Pages of publication	6529 - 6534
a	8.7183 ± 0.0004 Å
b	21.1087 ± 0.001 Å
c	22.244 ± 0.001 Å
α	72.106 ± 0.001°
β	82.984 ± 0.001°
γ	83.089 ± 0.001°
Cell volume	3851.5 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1494
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179435 (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 4/33/32.	4333290.cif
98907	2014-01-30	cif/ Adding structures of 4333286, 4333287, 4333288, 4333289, 4333290, 4333291 via cif-deposit CGI script.	4333290.cif