Crystallography Open Database

Information card for entry 4321767

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Structure parameters

Formula	C12 H16 F3 N O S
Calculated formula	C12 H16 F3 N O S
Title of publication	Facile Synthesis and Structure of Heavy Alkali Metal Thiocarboxylates: Structural Comparison with the Selenium and Tellurium Isologues
Authors of publication	Osamu Niyomura; Shinzi Kato; Takahiro Kanda
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	507 - 518
a	11.983 ± 0.002 Å
b	9.064 ± 0.002 Å
c	12.882 ± 0.002 Å
α	90°
β	95.53 ± 0.01°
γ	90°
Cell volume	1392.7 ± 0.4 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0584
Goodness-of-fit parameter for all reflections included in the refinement	1.865
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4321767.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4321767.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321767.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321767.cif
19578	2011-05-21	../uploads/cif-deposit/cod/cif Adding structures of 4321767 via cif-deposit CGI script.	4321767.cif