Crystallography Open Database

Information card for entry 4078380

Preview

Coordinates	4078380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 F3 N3 O7 Pd S
Calculated formula	C25 H28 F3 N3 O7 Pd S
SMILES	[Pd]12([n]3c(c4[n]2cccc4)cccc3)c2c(c(c(cc2C(=[O]1)NC(C)(C)C)OC)OC)OC.S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Palladium-Assisted Formation of Carbon−Carbon Bonds. 7.1Reactions of (2,3,4-Trimethoxy-6-X-phenyl)palladium Complexes with Alkynes (X = C(O)NHBut) and Isocyanides (X = C(O)NHBut, C(O)Me, CHO): Crystal and Molecular Structures of [Pd{C6H{C(O)NHBut}-6-(OMe)3-2,3,4}(bpy)](CF3SO3), [Pd{C(CO2Me)C(CO2Me)C6H{C(O)NHBut}-6-(OMe)3-2,3,4)}- Cl(PPh3)], [Pd{C(NXy)C6H{C(O)NHBut}-6-(OMe)3-2,3,4}- (bpy)](CF3SO3), and the Ketenimine 2-(2,6-Dimethylphenyl)-1-(((2,6-dimethylphenyl)imino)- methylene)-5,6,7-trimethoxy-3-oxoisoindoline
Authors of publication	Vicente, José; Abad, José-Antonio; Shaw, Kenneth F.; Gil-Rubio, Juan; Ramírez de Arellano, M. Carmen; Jones, Peter G.
Journal of publication	Organometallics
Year of publication	1997
Journal volume	16
Journal issue	21
Pages of publication	4557
a	10.359 ± 0.003 Å
b	11.293 ± 0.003 Å
c	12.924 ± 0.003 Å
α	107.29 ± 0.02°
β	103.18 ± 0.02°
γ	102.08 ± 0.02°
Cell volume	1341.7 ± 0.7 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections	0.0792
Weighted residual factors for significantly intense reflections	0.0731
Goodness-of-fit parameter for all reflections	1.083
Goodness-of-fit parameter for significantly intense reflections	1.077
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
178672 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/83.	4078380.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.	4078380.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4078380.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078380.cif
61060	2012-06-20	cif/ Adding structures of 4078380, 4078381, 4078382, 4078383 via cif-deposit CGI script.	4078380.cif