Crystallography Open Database

Information card for entry 1548004

Preview

Coordinates	1548004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65.5 H80 N4 P4 Si4 Th
Calculated formula	C65.5 H80 N4 P4 Si4 Th
SMILES	[Th]1234([N](=P(C3=P(N1[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C)[N](=P(C4=P(N2[Si](C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Si](C)(C)C.Cc1ccccc1
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	12.9528 ± 0.0003 Å
b	14.0462 ± 0.0005 Å
c	19.2134 ± 0.0003 Å
α	95.067 ± 0.002°
β	92.9824 ± 0.0018°
γ	110.18 ± 0.003°
Cell volume	3255.49 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0236
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
203119 (current)	2017-11-13	cif/ Adding structures of 1548004 via cif-deposit CGI script.	1548004.cif