Crystallography Open Database

Information card for entry 4063928

Preview

Coordinates	4063928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13 Cl F5 N3 O3 Pd S
Calculated formula	C21 H13 Cl F5 N3 O3 Pd S
Title of publication	Oxidatively Resistant Ligands for Palladium-Catalyzed Aerobic Alcohol Oxidation
Authors of publication	Pearson, David M.; Conley, Nicholas R.; Waymouth, Robert M.
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	6
Pages of publication	1445
a	6.5952 ± 0.0014 Å
b	12.156 ± 0.003 Å
c	14.847 ± 0.003 Å
α	102.481 ± 0.004°
β	99.258 ± 0.002°
γ	105.172 ± 0.003°
Cell volume	1091.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178534 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/39.	4063928.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063928.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063928.cif
32724	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4063925, 4063926, 4063927, 4063928 via cif-deposit CGI script.	4063928.cif