Crystallography Open Database

Information card for entry 4068819

Preview

Coordinates	4068819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H40 Br2 Cl2 Pd2
Calculated formula	C50 H40 Br2 Cl2 Pd2
SMILES	C(=C1[C]2(C(=C)C)[Pd]31([CH]=2c1ccc(Br)cc1)[Cl][Pd]12(C(=C(c4ccccc4)c4ccccc4)[C]1(=[CH]2c1ccc(Br)cc1)C(=C)C)[Cl]3)(c1ccccc1)c1ccccc1
Title of publication	Synthesis of Novel Dimeric Allylpalladium(II) Complexes from PdCl2-Promoted Ring-Opening Reactions of Vinylidenecyclopropanes
Authors of publication	Gu, Xingxing; Wang, Feijun; Qi, Ming-hui; Shao, Li-xiong; Shi, Min
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	5
Pages of publication	1569
a	15.4519 ± 0.0012 Å
b	7.9145 ± 0.0006 Å
c	18.5937 ± 0.0015 Å
α	90°
β	99.013 ± 0.002°
γ	90°
Cell volume	2245.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1001
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	0.862
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
178578 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/88.	4068819.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068819.cif
39989	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068819 via cif-deposit CGI script.	4068819.cif