Crystallography Open Database

Information card for entry 4120770

4120769 << 4120770 >> 4120771

Preview

Coordinates	4120770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 F6 N4 O8 Pd S2
Calculated formula	C22 H28 F6 N4 O8 Pd S2
Title of publication	Pd-Catalyzed Aryl C-H Imidation with Arene as the Limiting Reagent
Authors of publication	Gregory B. Boursalian; Ming-Yu Ngai; Katarzyna N. Hojczyk; Tobias Ritter
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	13278 - 13281
a	11.9987 ± 0.0011 Å
b	8.0328 ± 0.0008 Å
c	14.445 ± 0.0014 Å
α	90°
β	96.49 ± 0.001°
γ	90°
Cell volume	1383.3 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
178984 (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 4/12/07.	4120770.cif
106876	2014-03-17	cif/ Adding structures of 4120770 via cif-deposit CGI script.	4120770.cif