Crystallography Open Database

Information card for entry 4119954

4119953 << 4119954 >> 4119955

Preview

Coordinates	4119954.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ingalls001
Chemical name	ingalls001
Formula	C31 H31 F6 N3 O6 Pd
Calculated formula	C31 H31 F6 N3 O6 Pd
SMILES	c12ccccc1ccc1C3=[N]([Pd]4(C[C@@H]5CC(CN5C(C)=[O]4)(C)C)[n]21)[C@@H](CO3)c1ccccc1.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)[O-]
Title of publication	Enantioselective Palladium-Catalyzed Diamination of Alkenes Using N-Fluorobenzenesulfonimide
Authors of publication	Erica L. Ingalls; Paul A. Sibbald; Werner Kaminsky; Forrest E. Michael
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8854 - 8856
a	6.7794 ± 0.0003 Å
b	12.2839 ± 0.0005 Å
c	38.52 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3207.8 ± 0.2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	6
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	0.0587
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0891
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178970 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/99.	4119954.cif
104632	2014-03-11	cif/ Adding structures of 4119954 via cif-deposit CGI script.	4119954.cif