Crystallography Open Database

Information card for entry 4308196

Preview

Coordinates	4308196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H35 O2 P Pd
Calculated formula	C26 H35 O2 P Pd
SMILES	[Pd]12(OC(=CC(=[O]1)C)C)[P]([C@H](c1c2cccc1)c1ccccc1)(C(C)(C)C)C(C)(C)C
Title of publication	Cyclopalladation of the Prochiral (Di-tert-butyl)(diphenylmethyl)phosphine: Kinetic Lability of the Corresponding (+)-Phosphapalladacyclic Pd-C Bond and the Reluctance of the Phosphine to Bind in a Monodentate Fashion
Authors of publication	Joseph Kok-Peng Ng; Shuli Chen; Yongxin Li; Geok-Kheng Tan; Lip-Lin Koh; Pak-Hing Leung
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	5100 - 5109
a	9.9659 ± 0.0015 Å
b	15.391 ± 0.002 Å
c	16.128 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2473.8 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0528
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
179119 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/81.	4308196.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4308196.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308196.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4308196.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308196.cif