Crystallography Open Database

Information card for entry 7217823

Preview

Coordinates	7217823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H41 Cl2 N2 O Pd Se
Calculated formula	C32 H41 Cl2 N2 O Pd Se
SMILES	c1ccccc1[Se]1CC[NH](Cc2cc(cc(c2OCc2ccccc2)C(C)(C)C)C(C)(C)C)[Pd]1(Cl)Cl.CC#N
Title of publication	Sterically hindered selenoether ligands: palladium(II) complexes as catalytic activators for Suzuki-Miyaura coupling
Authors of publication	Singh, Ajai kumar; Kumar, Umesh; Dubey, Pooja; Singh, Ved Vati; Prakash, Om
Journal of publication	RSC Advances
Year of publication	2014
a	12.3315 ± 0.0005 Å
b	10.4554 ± 0.0004 Å
c	26.1643 ± 0.001 Å
α	90°
β	97.856 ± 0.004°
γ	90°
Cell volume	3341.7 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.0407
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.216
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
180509 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217823.cif
122598	2014-08-29	cif/ Adding structures of 7217823, 7217824 via cif-deposit CGI script.	7217823.cif