Crystallography Open Database

Information card for entry 7044872

Preview

Coordinates	7044872.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(TerphCS2)3La
Chemical name	Tris[2,6-bis(4-tert-butylphenyl)phenyldithiocarboxylato] lanthanum(III)
Formula	C83 H91 Cl4 La S6
Calculated formula	C83 H91 Cl4 La S6
SMILES	C1(c2c(cccc2c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)=[S][La]23([S]=C(S2)c2c(c4ccc(cc4)C(C)(C)C)cccc2c2ccc(cc2)C(C)(C)C)(S1)[S]=C(S3)c1c(cccc1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	f-Block complexes of a m-terphenyl dithiocarboxylate ligand.
Authors of publication	Boreen, Michael A.; Parker, Bernard F.; Hohloch, Stephan; Skeel, Brighton A.; Arnold, John
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	1
Pages of publication	96 - 104
a	20.1124 ± 0.0013 Å
b	25.4125 ± 0.0016 Å
c	17.7928 ± 0.0011 Å
α	90°
β	120.118 ± 0.003°
γ	90°
Cell volume	7866.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0503
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
229385 (current)	2019-11-17	cif/ Updating files of 7044871, 7044872, 7044873, 7044874, 7044875 Original log message: Adding full bibliography for 7044871--7044875.cif.	7044872.cif
203661	2017-11-28	cif/ Adding structures of 7044871, 7044872, 7044873, 7044874, 7044875 via cif-deposit CGI script.	7044872.cif