Crystallography Open Database

Information card for entry 1519478

1519477 << 1519478 >> 1519479

Preview

Coordinates	1519478.cif

Structure parameters

Formula	C15 H20 F3 N2 O3 Pd
Calculated formula	C15 H20 F3 N2 O3 Pd
SMILES	C1COCC[NH]1[Pd]1(c2c(C[N]1(C)C)cccc2)OC(=O)C(F)(F)F
Title of publication	(Morpholine-N)-trifluoroacetato-O)-(2-((dimethylamino)methyl)phenyl-C,N)- palladium
Authors of publication	Cazin, C. S. J.; Bedford, R. B.; Hursthouse, Michael B.; Gelbrich, Thomas; Horton, Peter N.; Light, Mark E.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	41
a	9.3727 ± 0.0009 Å
b	19.144 ± 0.0015 Å
c	20.2492 ± 0.0019 Å
α	90°
β	101.41°
γ	90°
Cell volume	3561.5 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.283
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.	1519478.cif
136037	2015-05-11	cif/ Adding structures of 1519478 via cif-deposit CGI script.	1519478.cif