Crystallography Open Database

Information card for entry 4077506

Preview

Coordinates	4077506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Cl N3 O Pd
Calculated formula	C16 H18 Cl N3 O Pd
SMILES	[Pd]1([n]2c(c3[n]1cccc3)cccc2)(Cl)C(=O)N1CCCCC1
Title of publication	Synthesis and Solid State and Solution Characterization of Mono- and Di-(η1-C) Carbamoyl−Palladium Complexes. New Efficient Palladium-Catalyzed Routes to Carbamoyl Chlorides: Key Intermediates to Isocyanates, Carbamic Esters, and Ureas
Authors of publication	Aresta, Michele; Giannoccaro, Potenzo; Tommasi, Immacolata; Dibenedetto, Angela; Manotti Lanfredi, Anna Maria; Ugozzoli, Franco
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	19
Pages of publication	3879
a	17.88 ± 0.005 Å
b	11.301 ± 0.005 Å
c	16.378 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	3309 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for all reflections	0.1248
Weighted residual factors for significantly intense reflections	0.1139
Goodness-of-fit parameter for all reflections	0.896
Goodness-of-fit parameter for significantly intense reflections	1.061
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178664 (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 4/07/75.	4077506.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.	4077506.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077506.cif
54599	2012-04-28	cif/ Adding structures of 4077506, 4077507 via cif-deposit CGI script.	4077506.cif