Crystallography Open Database

Information card for entry 4071452

Preview

Coordinates	4071452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Cl N3 P Pd
Calculated formula	C21 H17 Cl N3 P Pd
SMILES	[Pd]12(c3c(n4[n]2ccc4)cccc3N[P]1(c1ccccc1)c1ccccc1)Cl
Title of publication	A Nonsymmetric Pincer-Type Palladium Catalyst In Suzuki, Sonogashira, and Hiyama Couplings in Neat Water
Authors of publication	Inés, Blanca; SanMartin, Raul; Churruca, Fátima; Domínguez, Esther; Urtiaga, Miren Karmele; Arriortua, María Isabel
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	12
Pages of publication	2833
a	15.467 ± 0.0007 Å
b	15.8451 ± 0.0007 Å
c	15.8451 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3883.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.532
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
178603 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/14.	4071452.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071452.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071452.cif
43851	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071452 via cif-deposit CGI script.	4071452.cif