Crystallography Open Database

Information card for entry 4074060

Preview

Coordinates	4074060.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 N4 O4 Pd
Calculated formula	C46 H42 N4 O4 Pd
SMILES	C1(N(Cc2ccccc2)c2ccccc2N1Cc1ccccc1)=[Pd](OC(=O)C)(=C1N(c2ccccc2N1Cc1ccccc1)Cc1ccccc1)OC(=O)C
Title of publication	Dipalladium Bis(μ-isopropylthiolato) Complexes with a [Pd2S2] Core Supported by N-Heterocyclic Carbenes
Authors of publication	Huynh, Han Vinh; Jothibasu, Ramasamy; Koh, Lip Lin
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	27
Pages of publication	6852
a	20.0286 ± 0.0008 Å
b	10.1606 ± 0.0004 Å
c	18.8389 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3833.8 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0914
Residual factor for significantly intense reflections	0.0855
Weighted residual factors for significantly intense reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.332
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
178629 (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 4/07/40.	4074060.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074060.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4074060.cif
46708	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4074060 via cif-deposit CGI script.	4074060.cif