Crystallography Open Database

Information card for entry 4030336

Preview

Coordinates	4030336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H27 Cl3 N6 O4 Pd2
Calculated formula	C37 H27 Cl3 N6 O4 Pd2
SMILES	[Pd]123([Pd]4([O]=C(O1)C)(OC(=[O]2)C)[n]1c(nccc1)n1c2c4cccc2c2c1cccc2)[n]1c(nccc1)n1c2c3cccc2c2c1cccc2.ClC(Cl)Cl
Title of publication	The Palladium-Catalyzed Intermolecular C-H Chalcogenation of Arenes.
Authors of publication	Qiu, Renhua; Reddy, Vutukuri Prakash; Iwasaki, Takanori; Kambe, Nobuaki
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	367
a	15.7682 ± 0.0003 Å
b	15.6424 ± 0.0003 Å
c	16.4914 ± 0.0004 Å
α	90°
β	119.547 ± 0.0007°
γ	90°
Cell volume	3538.66 ± 0.13 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178482 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030336.cif
130706	2015-02-04	cif/ Updating files of 4030336 Original log message: Adding full bibliography for 4030336.cif.	4030336.cif
128674	2014-12-13	cif/ Adding structures of 4030336 via cif-deposit CGI script.	4030336.cif