Crystallography Open Database

Information card for entry 4083281

Preview

Coordinates	4083281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H52 Cl4 N4 O4 P4 Pd2
Calculated formula	C62 H52 Cl4 N4 O4 P4 Pd2
SMILES	c1(ccccc1)[P]1(c2ccccc2)c2ccc(n3c(C)c(nc3[P](c3occc3)(c3occc3)[Pd]([P](c3ccccc3)(c3ccccc3)c3ccc(n4c(C)c(nc4[P](c4occc4)(c4occc4)[Pd]1(Cl)Cl)C)cc3)(Cl)Cl)C)cc2
Title of publication	Imidazole Phosphines: Synthesis, Reaction Chemistry, and Their Use in SuzukiC,CCross-Coupling Reactions
Authors of publication	Milde, Bianca; Packheiser, Rico; Hildebrandt, Stefanie; Schaarschmidt, Dieter; Rüffer, Tobias; Lang, Heinrich
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	9
Pages of publication	3661
a	13.4466 ± 0.0009 Å
b	19.1778 ± 0.001 Å
c	12.0298 ± 0.0011 Å
α	90°
β	109.351 ± 0.009°
γ	90°
Cell volume	2926.9 ± 0.4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.1066
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	0.687
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
178721 (current)	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 4/08/32.	4083281.cif
113698	2014-05-13	cif/ Adding structures of 4083281 via cif-deposit CGI script.	4083281.cif