Crystallography Open Database

Information card for entry 1519512

1519511 << 1519512 >> 1519513

Preview

Coordinates	1519512.cif

Structure parameters

Formula	C28 H45 F3 N O3 P Pd S
Calculated formula	C28 H45 F3 N O3 P Pd S
SMILES	C(F)(F)(F)S(=O)(=O)O[Pd]1(c2c(C[N]1(C)C)cccc2)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1
Title of publication	(Tricyclohexylphosphine)-(trifluoromethanesulfonato-O)-(2-((dimethylamino) methul)phenyl-C,N)-palladium
Authors of publication	Gelbrich, Thomas; Hursthouse, Michael B.; Cazin, C. S. J.; Bedford, R. B.; Horton, Peter N.; Light, Mark E.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	35
a	9.2892 ± 0.0002 Å
b	9.6862 ± 0.0002 Å
c	16.786 ± 0.0006 Å
α	90°
β	92.111 ± 0.001°
γ	90°
Cell volume	1509.33 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.042
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	0.903
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1519512.cif
136091	2015-05-12	cif/ Adding structures of 1519512 via cif-deposit CGI script.	1519512.cif