Crystallography Open Database

Information card for entry 4082061

4082060 << 4082061 >> 4082062

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Structure parameters

Formula	C28 H44 Cl4 O6 P2 Pd S2
Calculated formula	C28 H44 Cl4 O6 P2 Pd S2
SMILES	c12c(ccc(c1)C)S(=O)(=O)O[Pd]1(OS(=O)(=O)c3c(cc(cc3)C)[P]1(C(C)C)C(C)C)[P]2(C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Comparative Reactivity of Zr– and Pd–Alkyl Complexes with Carbon Dioxide
Authors of publication	Lau, Ka-Cheong; Petro, Benjamin J.; Bontemps, Sébastien; Jordan, Richard F.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	23
Pages of publication	6895
a	11.564 ± 0.011 Å
b	11.102 ± 0.01 Å
c	16.492 ± 0.011 Å
α	90°
β	122.57 ± 0.05°
γ	90°
Cell volume	1784 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4082061.cif
178709	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 4/08/20.	4082061.cif
91850	2013-12-13	cif/ Adding structures of 4082058, 4082059, 4082060, 4082061, 4082062 via cif-deposit CGI script.	4082061.cif