Crystallography Open Database

Information card for entry 4119568

4119567 << 4119568 >> 4119569

Preview

Coordinates	4119568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H104 Co N3 O2 Se Si6 U
Calculated formula	C54 H104 Co N3 O2 Se Si6 U
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	23.5018 ± 0.0013 Å
b	12.0015 ± 0.0006 Å
c	23.5553 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	6643.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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.	4119568.cif
103728	2014-03-06	cif/ Adding structures of 4119568 via cif-deposit CGI script.	4119568.cif