Crystallography Open Database

Information card for entry 1546250

Preview

Coordinates	1546250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H152 K N2 O22 S3 Si4 U
Calculated formula	C74 H152 K N2 O22 S3 Si4 U
SMILES	[U]1(SC(=S)S1)(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)(O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C)O[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.c1(ccccc1)C
Title of publication	Metathesis of a UV imido complex: a route to a terminal UV sulfide
Authors of publication	Kelly, Rory P.; Falcone, Marta; Lamsfus, Carlos Alvarez; Scopelliti, Rosario; Maron, Laurent; Meyer, Karsten; Mazzanti, Marinella
Journal of publication	Chem. Sci.
Year of publication	2017
a	13.827 ± 0.0003 Å
b	24.6484 ± 0.0005 Å
c	14.3945 ± 0.0004 Å
α	90°
β	99.042 ± 0.003°
γ	90°
Cell volume	4844.9 ± 0.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0722
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1516
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
197542 (current)	2017-06-06	cif/ Adding structures of 1546246, 1546247, 1546248, 1546249, 1546250 via cif-deposit CGI script.	1546250.cif