Crystallography Open Database

Information card for entry 4080461

Preview

Coordinates	4080461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 N6 O5 Pd
Calculated formula	C27 H36 N6 O5 Pd
SMILES	[Pd]12(N(c3ccccc3)C(=O)CN3C=1N(C=C3)C)=C1N(CC(=O)N2c2ccccc2)C=CN1C.OC.OC.OC
Title of publication	Nickel(II) and Palladium(II) Complexes with Chelating N-Heterocyclic Carbene Amidate Ligands: Interplay between Normal and Abnormal Coordination Modes
Authors of publication	Tan, Kel Vin; Dutton, Jason L.; Skelton, Brian W.; Wilson, David J. D.; Barnard, Peter J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	6
Pages of publication	1913
a	33.649 ± 0.007 Å
b	8.6216 ± 0.0017 Å
c	21.952 ± 0.004 Å
α	90°
β	117.83 ± 0.03°
γ	90°
Cell volume	5632 ± 2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0309
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0566
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
178693 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/04.	4080461.cif
85933	2013-05-07	cif/ Adding structures of 4080461, 4080462, 4080463, 4080464, 4080465, 4080466, 4080467, 4080468, 4080469 via cif-deposit CGI script.	4080461.cif