Crystallography Open Database

Information card for entry 4342035

4342034 << 4342035 >> 4342036

Preview

Coordinates	4342035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H84 N12 Na4 O75 Th6
Calculated formula	C60 H84 N12 Na4 O75 Th6
SMILES	[Th]12345678[O]9[Th]%10%11%12%13%14%15%16[O]1[Th]1%17%18%19%20%21%22[O]2CC[N]%20(CC(=O)O%19)CC[N]%21(CC(=O)O%17)CC(=[O][Th]2%17%19%20%21%23%24[O]%25[Th]%26%27%28%29%30([O]=C(O%13)C[N]%14(CC(=O)O%11)CC[N]%15(CC(=O)O%10)CC[O]%121)([O]2[Th]12%10%11%12([O]=C(O5)C[N]6(CC[N]7(CC(=O)O3)CC9)CC(=O)O4)([O]%26CC[N]%11(CC(=O)O%10)CC[N]%12(CC(=O)O1)CC(=[O]%16)O2)[O]%20CC[N]%24(CC[N]%23(CC(=O)O%19)CC(=[O]8)O%21)CC(=O)O%17)OC(=O)C[N]%30(CC[N]%29(CC(=[O]%22)O%28)CC(=O)O%27)CC%25)O%18.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Interplay of Condensation and Chelation in Binary and Ternary Th(IV) Systems.
Authors of publication	Unruh, Daniel K.; de Groot, Joshua; Fairley, Melissa; Libo, Anna; Miller, Samuel; Forbes, Tori Z.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	4
Pages of publication	1395 - 1404
a	16.12 ± 0.003 Å
b	18.483 ± 0.004 Å
c	23.185 ± 0.005 Å
α	67.314 ± 0.006°
β	87.448 ± 0.006°
γ	65.143 ± 0.005°
Cell volume	5726 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
179523 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/20.	4342035.cif
132792	2015-03-04	cif/ Updating files of 4342033, 4342034, 4342035, 4342036, 4342037 Original log message: Adding full bibliography for 4342033--4342037.cif.	4342035.cif
129772	2015-01-17	cif/ Adding structures of 4342035 via cif-deposit CGI script.	4342035.cif