Crystallography Open Database

Information card for entry 1513731

Preview

Coordinates	1513731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 B F6 N11 O6.5 Pd S2
Calculated formula	C36 H33 B F6 N11 O6.5 Pd S2
SMILES	[Pd]123(c4cccc5ccc6ccc[n]1c6c45)([n]1ccccc1)[n]1cccn1[B](n1ccc[n]21)(n1ccc[n]31)n1cccn1.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].C(OCC)C.C(#N)C
Title of publication	Mechanism of Electrophilic Fluorination with Pd(IV): Fluoride Capture and Subsequent Oxidative Fluoride Transfer(.)
Authors of publication	Brandt, Jochen R.; Lee, Eunsung; Boursalian, Gregory B.; Ritter, Tobias
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	169
a	17.177 ± 0.003 Å
b	19.182 ± 0.003 Å
c	24.723 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	8146 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0727
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513731.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 {}'	1513731.cif
105121	2014-03-11	cif/ Adding structures of 1513731 via cif-deposit CGI script.	1513731.cif