Crystallography Open Database

Information card for entry 1517778

Preview

Coordinates	1517778.cif

Structure parameters

Formula	C38 H33 Cl3 F3 Fe N4 O3 P Pd S
Calculated formula	C38 H33 Cl3 F3 Fe N4 O3 P Pd S
SMILES	[c]123[Pd]([n]4c([c]51[cH]1[cH]6[cH]2[Fe]27893516[cH]1[cH]9[cH]8[cH]7[cH]21)cc(Cl)nc4)(N1C=CN(C1)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Cationic cyclopalladated ferrocenylpyrimidine complex as an efficient catalyst for the synthesis of substituted biarylmethanol by the Suzuki reaction in water
Authors of publication	Hong-Mei Li; Chen Xu; Xin-Qi Hao; Zhen Li; Zhi-Qiang Wang; Wei-Jun Fu; Mao-Ping Song
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	236 - 240
a	21.122 ± 0.002 Å
b	18.0874 ± 0.0017 Å
c	21.51 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8217.7 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	10
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	0.1475
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	0.834
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517778.cif
123888	2014-09-16	cif/ Adding structures of 1517778 via cif-deposit CGI script.	1517778.cif