Crystallography Open Database

Information card for entry 7052051

7052050 << 7052051 >> 7052052

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Structure parameters

Common name	Cryptant-S6-Me2
Chemical name	Cryptant-S6-Me2
Formula	C19 H36 S6
Calculated formula	C19 H36 S6
SMILES	CC12CSCCCSCC(CSCCCSC1)(CSCCCSC2)C
Title of publication	Syntheses of a series of S6 thioether cages and their coordination chemistry with Ag+
Authors of publication	Alberto, Roger; Angst, Daniela; Ortner, Kirstin; Abram, Ulrich; Schubiger, P. August; Kaden, Thomas A.
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	3
Pages of publication	409
a	9.432 ± 0.001 Å
b	27.584 ± 0.002 Å
c	9.901 ± 0.001 Å
α	90°
β	114.26 ± 0.01°
γ	90°
Cell volume	2348.5 ± 0.4 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.1989
Weighted residual factors for all reflections included in the refinement	0.2235
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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