Crystallography Open Database

Information card for entry 2000562

2000561 << 2000562 >> 2000563

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Coordinates	2000562.cif
Original IUCr paper	HTML

Structure parameters

Formula	C63 H62 O9 S9
Calculated formula	C63 H62 O9 S9
SMILES	CC(=O)c1scc(c1)C(c1csc(c1)C(=O)C)c1csc(c1)C(=O)C.CCCCCC
Title of publication	Structure of tris(5-acetyl-3-thienyl)methane-<i>n</i>-hexane (3/1) inclusion compound
Authors of publication	Roos, H. M.; Dillen, J. L. M.
Journal of publication	Acta Crystallographica Section C
Year of publication	1992
Journal volume	48
Journal issue	10
Pages of publication	1882 - 1884
a	20.604 ± 0.005 Å
b	12.694 ± 0.005 Å
c	12.647 ± 0.005 Å
α	93.64 ± 0.05°
β	105.69 ± 0.05°
γ	85.89 ± 0.05°
Cell volume	3173 ± 2 Å³
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	Mo
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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