Crystallography Open Database

Information card for entry 4074062

Preview

Coordinates	4074062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H75 B2 F8 N9 O Pd2 S2
Calculated formula	C52 H75 B2 F8 N9 O Pd2 S2
SMILES	[Pd]1([S]([Pd]([S]1C(C)C)(=C1N(c2ccccc2N1CCC)C)=C1N(c2ccccc2N1CCC)C)C(C)C)(=C1N(c2ccccc2N1CCC)C)=C1N(c2ccccc2N1CCC)C.[B](F)(F)(F)[F-].CC#N.[B](F)(F)(F)[F-].O
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	27.346 ± 0.0011 Å
b	12.2423 ± 0.0005 Å
c	18.151 ± 0.0007 Å
α	90°
β	97.007 ± 0.001°
γ	90°
Cell volume	6031.2 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4074062.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074062.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4074062.cif
46710	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4074062 via cif-deposit CGI script.	4074062.cif