Crystallography Open Database

Information card for entry 1532501

Preview

Coordinates	1532501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H67 F3 O4 P2 Pd S2
Calculated formula	C44 H67 F3 O4 P2 Pd S2
SMILES	[Pd]12([P](c3c(C2(Sc2ccccc2)c2c([P]1(C(C)C)C(C)C)cc(C(C)(C)C)cc2)ccc(C(C)(C)C)c3)(C(C)C)C(C)C)OS(=O)(=O)C(F)(F)F.O(CC)CC
Title of publication	Redox-induced umpolung of transition metal carbenes
Authors of publication	Cui, Peng; Iluc, Vlad M.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	7343
a	14.0266 ± 0.0006 Å
b	15.2323 ± 0.0006 Å
c	21.3735 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4566.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0331
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1532501.cif
170971	2015-12-09	cif/ Updating files of 1532495, 1532496, 1532497, 1532498, 1532499, 1532500, 1532501, 1532502 Original log message: Adding full bibliography for 1532495--1532502.cif.	1532501.cif
158407	2015-09-26	cif/ Adding structures of 1532495, 1532496, 1532497, 1532498, 1532499, 1532500, 1532501, 1532502 via cif-deposit CGI script.	1532501.cif