Crystallography Open Database

Information card for entry 7007468

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Coordinates	7007468.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-(2-diphenylphosphino-isopropyl)-4-methyl-piperazine hydrochloride
Chemical name	1-(2-diphenylphosphino-isopropyl)-4-methyl-piperazine hydrochloride
Formula	C20 H28 Cl N2 P
Calculated formula	C20 H28 Cl N2 P
SMILES	[Cl-].P(CC(N1CC[NH+](CC1)C)C)(c1ccccc1)c1ccccc1
Title of publication	Concise syntheses of tridentate PNE ligands and their coordination chemistry with palladium(II) : a solution- and solid-state study.
Authors of publication	Anderson, Carly E.; Apperley, David C.; Batsanov, Andrei S.; Dyer, Philip W.; Howard, Judith A. K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	34
Pages of publication	4134 - 4145
a	20.016 ± 0.002 Å
b	68.506 ± 0.009 Å
c	5.946 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	8153.3 ± 1.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0711
Weighted residual factors for significantly intense reflections	0.1554
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
179778 (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 7/00/74.	7007468.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007468.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007468.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.	7007468.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007468.cif