Crystallography Open Database

Information card for entry 4080636

Preview

Coordinates	4080636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H42 F6 N4 O12 Pd2 S2
Calculated formula	C32 H42 F6 N4 O12 Pd2 S2
SMILES	[Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[N]1[C@H](COC=1c1[n]3c(ccc1)C)C(C)(C)C)[N]1[C@H](COC=1c1[n]2c(ccc1)C)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Chemoselective Oxidation of Polyols with Chiral Palladium Catalysts
Authors of publication	De Crisci, Antonio G.; Chung, Kevin; Oliver, Allen G.; Solis-Ibarra, Diego; Waymouth, Robert M.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	7
Pages of publication	2257
a	9.8875 ± 0.0009 Å
b	10.6135 ± 0.001 Å
c	10.6892 ± 0.0009 Å
α	71.972 ± 0.002°
β	70.386 ± 0.002°
γ	85.06 ± 0.002°
Cell volume	1004.57 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178695 (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 4/08/06.	4080636.cif
85980	2013-05-08	cif/ Adding structures of 4080633, 4080634, 4080635, 4080636 via cif-deposit CGI script.	4080636.cif