Crystallography Open Database

Information card for entry 7004403

Preview

Coordinates	7004403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H45 Cl3 N4 O4 Pd2
Calculated formula	C49 H45 Cl3 N4 O4 Pd2
SMILES	[Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[N](=C1N(Cc4c1cccc4)c1c3cc(cc1)C)c1ccc(cc1)C)[N](=C1N(Cc3c1cccc3)c1c2cc(cc1)C)c1ccc(cc1)C.ClC(Cl)Cl
Title of publication	Synthesis of palladacycles employing iminoisoindolines as monoanionic bidentate ligands
Authors of publication	Chitanda, Jackson M.; Prokopchuk, Demyan E.; Quail, J. Wilson; Foley, Stephen R.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	43
Pages of publication	6023 - 6029
a	23.1864 ± 0.0003 Å
b	9.6437 ± 0.0001 Å
c	20.2415 ± 0.0002 Å
α	90°
β	105.026 ± 0.001°
γ	90°
Cell volume	4371.3 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
179748 (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 7/00/44.	7004403.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7004403.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7004403.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7004403.cif