Crystallography Open Database

Information card for entry 7029359

Preview

Coordinates	7029359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H30 F3 N3 O5 Pd
Calculated formula	C39 H30 F3 N3 O5 Pd
SMILES	c1ccccc1C[N]12CC(=O)N3[Pd]2([O]=C(c2c3cccc2)c2ccc(cc2)OC)N(C(=O)C1)c1ccccc1C(=O)c1ccccc1C(F)(F)F
Title of publication	Substituent-controlled preference of carbonyl group-metal coordination in d(8) metal complexes with non-symmetric pentadentate ligands. Structural and stereochemical aspects.
Authors of publication	Han, Jianlin; Ono, Taizo; Uekusa, Hidehiro; Klika, Karel D.; Soloshonok, Vadim A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	14
Pages of publication	5375 - 5381
a	10.9428 ± 0.0002 Å
b	23.9074 ± 0.0004 Å
c	26.1834 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6849.9 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179999 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029359.cif
107132	2014-03-18	cif/ Adding structures of 7029357, 7029358, 7029359 via cif-deposit CGI script.	7029359.cif