Crystallography Open Database

Information card for entry 7010616

Preview

Coordinates	7010616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 Cl F6 N P3 Pd
Calculated formula	C29 H33 Cl F6 N P3 Pd
SMILES	[Pd]12([P](C)(C)c3ccccc3[P@@]1(C)c1c(Cl)cccc1)[N]([C@H](c1c2ccc2ccccc12)C)(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Optically active asymmetric di(tertiary phosphines). Crystal and molecular structure of [SP-4-3-(SP,S )]-{1-[(2-chlorophenyl)methylphosphino]-2-(dimethylphosphino)benzene-P,P ' }{1-[1-(dimethylamino)ethyl]naphthyl-C 2,N }palladium(II) hexafluorophosphate
Authors of publication	Chatterjee, Swarup; George, Mark D.; Salem, Geoffrey; Willis, Anthony C.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	12
Pages of publication	1890
a	8.982 ± 0.002 Å
b	13.436 ± 0.002 Å
c	13.797 ± 0.002 Å
α	90°
β	102.87 ± 0.01°
γ	90°
Cell volume	1623.2 ± 0.5 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for all reflections	0.0282
Weighted residual factors for all reflections included in the refinement	0.026
Goodness-of-fit parameter for all reflections	1.418
Goodness-of-fit parameter for all reflections included in the refinement	1.515
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7010616.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7010616.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010616.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010616.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010616.cif