Crystallography Open Database

Information card for entry 2010461

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Coordinates	2010461.cif
Original IUCr paper	HTML

Structure parameters

Formula	C14 H19 N4 O2 S2
Calculated formula	C15 H16 N4 O2 S2
Title of publication	Thiamin Thiothiazolone Acetone Solvate, C~12~H~16~N~4~OS~2~.0.5C~3~H~6~O
Authors of publication	Shin, Whanchul; Lim, Byung Chul
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	2
Pages of publication	315 - 318
a	13.8 ± 0.006 Å
b	7.406 ± 0.001 Å
c	16.114 ± 0.003 Å
α	90°
β	106.04 ± 0.02°
γ	90°
Cell volume	1582.8 ± 0.8 Å³
Cell temperature	295 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.058
Goodness-of-fit parameter for significantly intense reflections	0.882
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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