Crystallography Open Database

Information card for entry 8101955

8101954 << 8101955 >> 8101956

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Coordinates	8101955.cif

Structure parameters

Chemical name	potassium trifluoro[1,3-dithiano]borate
Formula	C4 H7 B F3 K S2
Calculated formula	C4 H7 B F3 K S2
SMILES	[K+].S1C(SCCC1)[B](F)(F)F
Title of publication	Crystal structure of potassium trifluoro[1,3-dithiano]borate, K(C~4~S~2~H~7~BF~3~)
Authors of publication	Stefani, H. A.; Cella, R.; Zukerman-Schpector, J.; Caracelli, I.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	2
Pages of publication	167 - 168
a	14.7374 ± 0.0003 Å
b	9.0612 ± 0.0001 Å
c	13.5805 ± 0.0002 Å
α	90°
β	98.964 ± 0.004°
γ	90°
Cell volume	1791.37 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101955.cif
107948	2014-03-25	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101955.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101955.cif
12694	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101955 via cif-deposit CGI script.	8101955.cif