Crystallography Open Database

Information card for entry 1519392

1519391 << 1519392 >> 1519393

Preview

Coordinates	1519392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H82 Cl2 N3 Na O4.5 Si6 Th
Calculated formula	C36 H90 Cl2 N3 Na O4.5 Si6 Th
SMILES	C[Si](C)(C)N([Si](C)(C)C)[Th](Cl)(Cl)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C.C1CCC[O]1[Na]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.C[Si](C)(C)N([Si](C)(C)C)[Th](Cl)(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)[Cl][Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Thorium‒ligand multiple bonds via reductive deprotection of a trityl group
Authors of publication	Smiles, Danil E.; Wu, Guang; Kaltsoyannis, Nikolas; Hayton, Trevor W.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	7
Pages of publication	3891
a	18.404 ± 0.004 Å
b	18.404 ± 0.004 Å
c	29.626 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	8690 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1
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
189369 (current)	2016-12-23	cif/1/51/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms.	1519392.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1519392.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519392.cif
143331	2015-07-10	cif/ Updating files of 1519391, 1519392, 1519393, 1519394, 1519395, 1519396, 1519397 Original log message: Adding full bibliography for 1519391--1519397.cif.	1519392.cif
135790	2015-05-09	cif/ Adding structures of 1519391, 1519392, 1519393, 1519394, 1519395, 1519396, 1519397 via cif-deposit CGI script.	1519392.cif