Crystallography Open Database

Information card for entry 7051799

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Structure parameters

Formula	C21 H26 O3 S2
Calculated formula	C21 H26 O3 S2
SMILES	S1Cc2c(OCCCOc3c(CSCCOCC1)cccc3)cccc2
Title of publication	Exo-coordinated discrete and continuous supramolecular silver(i) complexes with thiaoxa-macrocycles
Authors of publication	Kim, Hyun Jee; Yoon, Il; Lee, So Young; Choi, Kyu Seong; Lee, Shim Sung
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	2
Pages of publication	258
a	11.8755 ± 0.0007 Å
b	11.3829 ± 0.0006 Å
c	15.7149 ± 0.0009 Å
α	90°
β	108.787 ± 0.001°
γ	90°
Cell volume	2011.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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