Crystallography Open Database

Information card for entry 1540513

Preview

Coordinates	1540513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H72 Ce Cl2 Li N4 O2 P2 Si4
Calculated formula	C44 H72 Ce Cl2 Li N4 O2 P2 Si4
SMILES	[Ce]123([Cl][Li]([O]4CCCC4)([O]4CCCC4)[Cl]3)([N](=P(N1[Si](C)(C)C)(c1ccccc1)c1ccccc1)[Si](C)(C)C)[N](=P(N2[Si](C)(C)C)(c1ccccc1)c1ccccc1)[Si](C)(C)C
Title of publication	Catalytic Organic Transformations Mediated by Actinide Complexes
Authors of publication	Karmel, Isabell; Batrice, Rami; Eisen, Moris
Journal of publication	Inorganics
Year of publication	2015
Journal volume	3
Journal issue	4
Pages of publication	392
a	11.117 ± 0.002 Å
b	36.425 ± 0.007 Å
c	13.538 ± 0.003 Å
α	90°
β	96.7 ± 0.03°
γ	90°
Cell volume	5444.6 ± 1.9 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	9
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	0.0531
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1540513.cif
170132	2015-11-06	cif/ Adding structures of 1540513 via cif-deposit CGI script.	1540513.cif