Crystallography Open Database

Information card for entry 4101773

Preview

Coordinates	4101773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H66 Br4 P2 Pd2
Calculated formula	C36 H66 Br4 P2 Pd2
SMILES	c1(ccccc1)[Pd]1([Br][Pd](c2ccccc2)([Br]1)Br)Br.C(C)(C)(C)[PH+](C(C)(C)C)C(C)(C)C.C(C)(C)(C)[PH+](C(C)(C)C)C(C)(C)C
Title of publication	Ligandless, Anionic, Arylpalladium Halide Intermediates in the Heck Reaction
Authors of publication	Brad P. Carrow; John. F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	79 - 81
a	9.527 ± 0.002 Å
b	19.163 ± 0.004 Å
c	12.549 ± 0.003 Å
α	90°
β	110.754 ± 0.003°
γ	90°
Cell volume	2142.4 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0667
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4101773.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101773.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101773.cif
24591	2011-09-06	../uploads/cif-deposit/cod/cif Adding structures of 4101773 via cif-deposit CGI script.	4101773.cif