Crystallography Open Database

Information card for entry 7706621

Preview

Coordinates	7706621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 Cl3 N S2 Ta
Calculated formula	C17 H19 Cl3 N S2 Ta
SMILES	[Ta]12345(Cl)(Cl)(Cl)(Sc6sc7c([n]56)cccc7)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Chemistry of group 5 metallaboranes with heterocyclic thiol ligands: a combined experimental and theoretical study.
Authors of publication	Prakash, Rini; Haridas, Anagha; Bakthavachalam, K.; Roisnel, Thierry; Halet, Jean-François; Ghosh, Sundargopal
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	11
Pages of publication	4036 - 4044
a	16.1531 ± 0.0019 Å
b	8.2431 ± 0.001 Å
c	16.1868 ± 0.0017 Å
α	90°
β	116.994 ± 0.003°
γ	90°
Cell volume	1920.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
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
263774 (current)	2021-04-05	cif/ Updating files of 7706618, 7706619, 7706620, 7706621, 7706622 Original log message: Adding full bibliography for 7706618--7706622.cif.	7706621.cif
261938	2021-02-13	cif/ Adding structures of 7706618, 7706619, 7706620, 7706621, 7706622 via cif-deposit CGI script.	7706621.cif