Crystallography Open Database

Information card for entry 4313645

Preview

Coordinates	4313645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H39 N2 O4 P Pd
Calculated formula	C29 H39 N2 O4 P Pd
SMILES	[Pd]1([P@]2([C@@H]3C(=C([C@H]2C[C@H]3C(=O)CC)C)C)c2ccccc2)(ON(=O)=O)[N]([C@H](c2c1c(ccc2C)C)C)(C)C
Title of publication	A Rational Approach to the Design and Synthesis of Chiral Organopalladium-Amine Complexes
Authors of publication	Yongxin Li; S. Selvaratnam; Jagadese J. Vittal; Pak-Hing Leung
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3229 - 3236
a	11.5788 ± 0.0007 Å
b	15.6471 ± 0.0009 Å
c	16.0232 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2903 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
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	0.0595
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0471
Weighted residual factors for all reflections included in the refinement	0.0485
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
179198 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/36.	4313645.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4313645.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313645.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313645.cif
6714	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313645 via cif-deposit CGI script.	4313645.cif