Crystallography Open Database

Information card for entry 1548003

Preview

Coordinates	1548003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H90 N4 P4 Si4 U
Calculated formula	C62 H76 N4 P4 Si4 U
SMILES	[U]1234([N](=P(C3=P(N1[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C)[N](=P(C4P(=[N]2[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C
Title of publication	The inverse-trans-influence in tetravalent lanthanide and actinide bis(carbene) complexes
Authors of publication	Matthew Gregson; Erli Lu; David P. Mills; Floriana Tuna; Eric J. L. McInnes; Christoph Hennig; Andreas C. Scheinost; Jonathan McMaster; William Lewis; Alexander J. Blake; Andrew Kerridge; Stephen T. Liddle
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	8
Pages of publication	14137
a	12.6142 ± 0.0006 Å
b	13.8834 ± 0.0005 Å
c	21.4347 ± 0.0008 Å
α	95.968 ± 0.003°
β	101.233 ± 0.003°
γ	109.178 ± 0.004°
Cell volume	3419.9 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
203118 (current)	2017-11-13	cif/ Adding structures of 1548003 via cif-deposit CGI script.	1548003.cif