Crystallography Open Database

Information card for entry 4119569

4119568 << 4119569 >> 4119570

Preview

Coordinates	4119569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H84 Co N3 O2 Si6 U
Calculated formula	C38 H84 Co N3 O2 Si6 U
SMILES	[U](=O)(=O)(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C.[Co]12345678([c]9([c]3([c]4([c]5([c]29C)C)C)C)C)[c]2([c]1(C)[c]6([c]7([c]82C)C)C)C
Title of publication	Synthesis and Spectroscopic and Computational Characterization of the Chalcogenido-Substituted Analogues of the Uranyl Ion, [OUE]2+ (E = S, Se)
Authors of publication	Jessie L. Brown; Skye Fortier; Guang Wu; Nikolas Kaltsoyannis; Trevor W. Hayton
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5352 - 5355
a	11.0157 ± 0.0003 Å
b	15.1067 ± 0.0003 Å
c	16.2338 ± 0.0004 Å
α	88.58 ± 0.001°
β	84.525 ± 0.001°
γ	73.109 ± 0.002°
Cell volume	2573.13 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
178966 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119569.cif
103729	2014-03-06	cif/ Adding structures of 4119569 via cif-deposit CGI script.	4119569.cif