Crystallography Open Database

Information card for entry 4101764

Preview

Coordinates	4101764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C123.5 H100.5 N8.5 P6 Pd1.5
Calculated formula	C123.5 H97.5 N8.5 P6 Pd1.5
Title of publication	Why excess cyanide can be detrimental to Pd-catalyzed cyanation of haloarenes. Facile formation and characterization of [Pd(CN)(3)(H)](2-) and [Pd(CN)(3)(Ph)](2-).
Authors of publication	Dobbs, Kerwin D; Marshall, William J; Grushin, Vladimir V
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Journal issue	1
Pages of publication	30 - 31
a	63.105 ± 0.009 Å
b	15.236 ± 0.003 Å
c	21.642 ± 0.003 Å
α	90°
β	91.699 ± 0.005°
γ	90°
Cell volume	20799 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1843
Residual factor for significantly intense reflections	0.1043
Weighted residual factors for significantly intense reflections	0.2563
Weighted residual factors for all reflections included in the refinement	0.3089
Goodness-of-fit parameter for all reflections included in the refinement	1.365
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4101764.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4101764.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101764.cif
22693	2011-07-08	../uploads/cif-deposit/cod/cif Adding structures of 4101764 via cif-deposit CGI script.	4101764.cif