Crystallography Open Database

Information card for entry 7110658

Preview

Coordinates	7110658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H50 F6 N2 O8 P2 Pd2 S2
Calculated formula	C52 H50 F6 N2 O8 P2 Pd2 S2
SMILES	[Pd]123([P](c4ccccc4C(=[O]1)N[C@@H]1CCCC[C@H]1NC1=[O][Pd]45([P](c6c1cccc6)(c1ccccc1)c1ccccc1)C[CH]4=[CH2]5)(c1ccccc1)c1ccccc1)C[CH]2=[CH2]3.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Robust and catalytically active mono- and bis-Pd-complexes of the ‘Trost modular ligand’
Authors of publication	Butts, Craig P.; Crosby, John; Lloyd-Jones, Guy C.; Stephen, Susanna C.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	17
Pages of publication	1707
a	16.979 ± 0.002 Å
b	17.594 ± 0.003 Å
c	18.052 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5392.6 ± 1.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.051
Weighted residual factors for all reflections	0.1352
Weighted residual factors for significantly intense reflections	0.1267
Goodness-of-fit parameter for all reflections	1.006
Goodness-of-fit parameter for significantly intense reflections	1.067
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
180220 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/06.	7110658.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110658.cif
95672	2014-01-28	cif/ Adding structures of 7110658, 7110659 via cif-deposit CGI script.	7110658.cif