Crystallography Open Database

Information card for entry 4069023

Preview

Coordinates	4069023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H33 Br P2 Pd
Calculated formula	C34 H31 Br P2 Pd
SMILES	[Pd]1([P](c2ccccc2)(c2ccccc2)C)(Br)[CH]([P+](c2ccccc2)(c2ccccc2)C)=[CH]1c1ccccc1
Title of publication	Mechanism of C−P Reductive Elimination fromtrans-[Pd(CHCHPh)Br(PMePh2)2]
Authors of publication	Wakioka, Masayuki; Nakajima, Yumiko; Ozawa, Fumiyuki
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	8
Pages of publication	2527
a	9.7501 ± 0.0019 Å
b	25.206 ± 0.005 Å
c	12.916 ± 0.002 Å
α	90°
β	109.107 ± 0.003°
γ	90°
Cell volume	2999.4 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178507 (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 4/06/90.	4069023.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069023.cif
40097	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069021, 4069022, 4069023, 4069024 via cif-deposit CGI script.	4069023.cif