Crystallography Open Database

Information card for entry 4085003

Preview

Coordinates	4085003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H72 Cl4 N2 O2 P2 Pd2
Calculated formula	C52 H72 Cl4 N2 O2 P2 Pd2
SMILES	C[P@@]12c3c(C)cc(cc3[C@@H]([Pd]1(Cl)[Cl][Pd]1([P@@]3([C@H](c4ccccc4)C(C)(C)C(=[NH+][C@@H](C(C)C)CO)[C@H]1c1cc(cc(c31)C)C)C)Cl)C(C([C@H]2c1ccccc1)(C)C)=[NH+][C@@H](C(C)C)CO)C.[Cl-]
Title of publication	Reaction of an Enantiomerically Pure Phosphaalkene-Oxazoline with MeM Nucleophiles (M = Li and MgBr): Stereoselectivity and Noninnocence of the P-Mesityl Substituent
Authors of publication	Serin, Spencer C.; Patrick, Brian O.; Dake, Gregory R.; Gates, Derek P.
Journal of publication	Organometallics
Year of publication	2014
Pages of publication	141201152116001
a	20.139 ± 0.002 Å
b	20.139 ± 0.002 Å
c	13.7756 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	4838.6 ± 0.8 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	7
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
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
178739 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/50.	4085003.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 {}'	4085003.cif
128458	2014-12-07	cif/ Adding structures of 4085002, 4085003, 4085004, 4085005 via cif-deposit CGI script.	4085003.cif