Crystallography Open Database

Information card for entry 7007168

Preview

Coordinates	7007168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H60 O2 P2 Pd
Calculated formula	C45 H60 O2 P2 Pd
SMILES	[Pd]12([P](Cc3cccc4cccc(c34)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[CH](C(=O)/C=C/c1ccccc1)=[CH]2c1ccccc1.O1CCCC1
Title of publication	1,8-Dimethylnaphthalene-bridged diphosphine ligands: synthesis and structural comparison of their palladium complexes.
Authors of publication	Bellabarba, Ronan M.; Hammond, Colin; Forman, Grant S.; Tooze, Robert P.; Slawin, Alexandra M. Z.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	20
Pages of publication	2444 - 2449
a	14.0551 ± 0.0008 Å
b	19.4716 ± 0.0008 Å
c	15.9493 ± 0.0008 Å
α	90°
β	109.305 ± 0.004°
γ	90°
Cell volume	4119.5 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.1455
Residual factor for significantly intense reflections	0.1309
Weighted residual factors for significantly intense reflections	0.3007
Weighted residual factors for all reflections included in the refinement	0.3122
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
179775 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/71.	7007168.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007168.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007168.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.	7007168.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007168.cif