Crystallography Open Database

Information card for entry 7014778

Preview

Coordinates	7014778.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[CNC-n-Bu]PdI (7b)
Formula	C32 H36 I N5 Pd
Calculated formula	C32 H36 I N5 Pd
SMILES	[Pd]12(=C3N(c4c(N1c1c(N5C=2N(C=C5)CCCC)cccc1)cccc4)C=CN3CCCC)I.c1ccccc1
Title of publication	N-heterocyclic carbene tethered amido complexes of palladium and platinum.
Authors of publication	Cross, Warren B.; Daly, Christopher G.; Ackerman, Rachel L.; George, Ian R.; Singh, Kuldip
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	2
Pages of publication	495 - 505
a	29.37 ± 0.005 Å
b	20.178 ± 0.003 Å
c	10.3042 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	6106.6 ± 1.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
179851 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/47.	7014778.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7014778.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7014778.cif
14849	2011-03-11	../uploads/cif-deposit/cod/cif Adding structures of 7014777, 7014778, 7014779, 7014780, 7014781, 7014782 via cif-deposit CGI script.	7014778.cif