Crystallography Open Database

Information card for entry 4510503

Preview

Coordinates	4510503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H106 O59 U8
Calculated formula	C72 H90 O59 U8
SMILES	O=[U]12345(=O)OC(=[O]3)[C@@]3(C[C@]6(C[C@@](C3)(C3=[O][U]78(=O)(=O)([O]=C6O[U]69(=O)(=O)([O]=C%10[C@@]%11(C[C@](C(=[O]1)O2)(C[C@@](C%11)(C1=[O][U]2(=O)(=O)([O]=C%11[C@@]%12(C[C@]%13(C[C@@](C%12)(C%12=[O][U]%14%15(=O)(=O)(O%12)([O]=C([C@]%12(C[C@@]%16(C[C@](C%12)(C(=[O][U]%12(=O)(=O)(O3)([O]=C%16O[U]3%16(=O)(=O)([O]=C%13O[U](=O)(=O)(O%11)(O1)([O]=C([C@]1(C[C@](C[C@](C1)(C(=[O]4)O5)C)(C(=[O]%16)O%12)C)C)O3)[OH2])[OH2])[OH2])O7)C)C)C)O%14)[O]=C([C@]1(C[C@](C[C@](C1)(C(=[O]6)O8)C)(C(=[O]9)O2)C)C)O%15)C)C)C)(O%10)[OH2])C)C)C)[OH2])[OH2])C)C)C.O
Title of publication	Increasing Complexity in the Uranyl Ion‒Kemp’s Triacid System: From One- and Two-Dimensional Polymers to Uranyl‒Copper(II) Dodeca- and Hexadecanuclear Species
Authors of publication	Thuéry, Pierre
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2665
a	25.4173 ± 0.0009 Å
b	15.8195 ± 0.0003 Å
c	28.8395 ± 0.001 Å
α	90°
β	110.241 ± 0.0017°
γ	90°
Cell volume	10879.9 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0794
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179652 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/05.	4510503.cif
115659	2014-06-05	cif/ Updating files of 4510499, 4510500, 4510501, 4510502, 4510503, 4510504, 4510505, 4510506, 4510507 Original log message: Adding full bibliography for 4510499--4510507.cif.	4510503.cif
111598	2014-04-25	cif/ Adding structures of 4510499, 4510500, 4510501, 4510502, 4510503, 4510504, 4510505, 4510506, 4510507 via cif-deposit CGI script.	4510503.cif