Crystallography Open Database

Information card for entry 4121003

Preview

Coordinates	4121003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H43 F3 N3 O3 P Pd S
Calculated formula	C55 H43 F3 N3 O3 P Pd S
SMILES	[Pd]12([P](c3c(C=[N]1N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)cccc3)(c1ccccc1)c1ccccc1)[n]1c(c3c2ccc2c3cccc2)c2ccccc2cc1.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Dynamic Kinetic Cross-Coupling Strategy for the Asymmetric Synthesis of Axially Chiral Heterobiaryls
Authors of publication	Abel Ros; Beatriz Estepa; Pedro Ramírez-López; Eleuterio Álvarez; Rosario Fernández; José M. Lassaletta
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15730 - 15733
a	10.6788 ± 0.0012 Å
b	20.598 ± 0.002 Å
c	13.0284 ± 0.0015 Å
α	90°
β	96.784 ± 0.004°
γ	90°
Cell volume	2845.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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
179012 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/10.	4121003.cif
107177	2014-03-18	cif/ Adding structures of 4121003 via cif-deposit CGI script.	4121003.cif