Crystallography Open Database

Information card for entry 1513613

Preview

Coordinates	1513613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H90 N12 S2 Si6 U2
Calculated formula	C60 H90 N12 S2 Si6 U2
SMILES	[U]123456([S]7[U]89%10%11%12([S]17)[N]1([Si](N%10c7ccccc7)(C)C)CC[N]8([Si](N%11c7ccccc7)(C)C)CC[N]9([Si](N%12c7ccccc7)(C)C)CC1)[N]1([Si](N4c4ccccc4)(C)C)CC[N]2([Si](N5c2ccccc2)(C)C)CC[N]3([Si](N6c2ccccc2)(C)C)CC1
Title of publication	Two-electron versus one-electron reduction of chalcogens by uranium(iii): synthesis of a terminal U(v) persulfide complex
Authors of publication	Camp, Clément; Antunes, Maria Augusta; García, Gregorio; Ciofini, Ilaria; Santos, Isabel C.; Pécaut, Jacques; Almeida, Manuel; Marçalo, Joaquim; Mazzanti, Marinella
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	2
Pages of publication	841
a	14.1895 ± 0.0009 Å
b	12.4113 ± 0.0005 Å
c	20.2745 ± 0.001 Å
α	90°
β	108.259 ± 0.006°
γ	90°
Cell volume	3390.8 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1627
Weighted residual factors for all reflections included in the refinement	0.182
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513613.cif
105086	2014-03-11	cif/ Adding structures of 1513610, 1513611, 1513612, 1513613, 1513614 via cif-deposit CGI script.	1513613.cif