Crystallography Open Database

Information card for entry 4027365

Preview

Coordinates	4027365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H92 Cl4 N6 O3 Pd2
Calculated formula	C62 H92 Cl4 N6 O3 Pd2
Title of publication	N-Heterocyclic Carbene-Palladium(II)-1-Methylimidazole Complex-Catalyzed Suzuki-Miyaura Coupling of Aryl Sulfonates with Arylboronic Acids
Authors of publication	Zhan-Yong Wang; Gao-Qi Chen; Li-Xiong Shao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6608 - 6614
a	16.4227 ± 0.0016 Å
b	18.478 ± 0.0019 Å
c	25.266 ± 0.003 Å
α	90°
β	103.557 ± 0.002°
γ	90°
Cell volume	7453.6 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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 all reflections	0.0704
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.2081
Weighted residual factors for all reflections included in the refinement	0.2229
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027365.cif
81447	2013-04-15	cif/ Adding structures of 4027365 via cif-deposit CGI script.	4027365.cif