Crystallography Open Database

Information card for entry 1548000

Preview

Coordinates	1548000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H88 Ce N4 P4 Si4
Calculated formula	C67 H88 Ce N4 P4 Si4
SMILES	[Ce]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.CCCCC
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	12.5621 ± 0.0002 Å
b	13.937 ± 0.0003 Å
c	21.4408 ± 0.0004 Å
α	95.8269 ± 0.0016°
β	101.874 ± 0.0014°
γ	109.053 ± 0.0017°
Cell volume	3414.01 ± 0.12 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	0.0306
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
203115 (current)	2017-11-13	cif/ Adding structures of 1548000 via cif-deposit CGI script.	1548000.cif