Crystallography Open Database

Information card for entry 4082062

4082061 << 4082062 >> 4082063

Preview

Coordinates	4082062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H80 Li2 O12 P2 Pd2 S2
Calculated formula	C66 H80 Li2 O12 P2 Pd2 S2
SMILES	C[Pd]12[O]=C(c3c4ccccc4cc4ccccc34)O[Li]3([O]=S(=[O][Li]4(OC(c5c6ccccc6cc6ccccc56)=[O][Pd]5(C)OS(=[O]3)(=[O]4)c3c(cc(cc3)C)[P]5(C(C)C)C(C)C)[O]3CCCC3)(c3c(cc(cc3)C)[P]2(C(C)C)C(C)C)O1)[O]1CCCC1
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	13.976 ± 0.003 Å
b	21.636 ± 0.004 Å
c	26.011 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7865 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0994
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	0.781
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
204123 (current)	2017-12-10	cif/4/ Updating space group information in entries 4082062, 4513061.	4082062.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.	4082062.cif
91850	2013-12-13	cif/ Adding structures of 4082058, 4082059, 4082060, 4082061, 4082062 via cif-deposit CGI script.	4082062.cif