Crystallography Open Database

Information card for entry 7113077

Preview

Coordinates	7113077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 B Cl N O4 Pd Se
Calculated formula	C22 H25 B Cl N O4 Pd Se
SMILES	[Pd]12([Se](c3ccccc3)CCC[NH]2C(c2c1cccc2)c1c(O)cccc1)Cl.B(O)(O)O
Title of publication	Palladacycle containing nitrogen and selenium: highly active pre-catalyst for the Suzuki-Miyaura coupling reaction and unprecedented conversion into nano-sized Pd17Se15.
Authors of publication	Rao, Gyandshwar Kumar; Kumar, Arun; Ahmed, Jahangeer; Singh, Ajai Kumar
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	32
Pages of publication	5954 - 5956
a	8.713 ± 0.005 Å
b	12.599 ± 0.007 Å
c	12.85 ± 0.007 Å
α	67.335 ± 0.009°
β	86.782 ± 0.009°
γ	70.283 ± 0.009°
Cell volume	1220.9 ± 1.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113077.cif
112242	2014-04-30	cif/ Adding structures of 7113077 via cif-deposit CGI script.	7113077.cif