Crystallography Open Database

Information card for entry 4084859

Preview

Coordinates	4084859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H38 B Br Cl2 F4 N2 P2 Pd
Calculated formula	C44 H38 B Br Cl2 F4 N2 P2 Pd
Title of publication	Synthesis of Complexes with Protic NH,NH-NHC Ligands via Oxidative Addition of 2-Halogenoazoles to Zero-Valent Transition Metals
Authors of publication	Das, Rajorshi; Hepp, Alexander; Daniliuc, Constantin G.; Hahn, F. Ekkehardt
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	23
Pages of publication	6975
a	19.5161 ± 0.0003 Å
b	11.8711 ± 0.0001 Å
c	18.6273 ± 0.0002 Å
α	90°
β	102.31 ± 0.001°
γ	90°
Cell volume	4216.31 ± 0.09 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	9
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	0.0607
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178737 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/48.	4084859.cif
131487	2015-02-08	cif/ Updating files of 4084858, 4084859, 4084860, 4084861, 4084862, 4084863 Original log message: Adding full bibliography for 4084858--4084863.cif.	4084859.cif
127848	2014-11-22	cif/ Adding structures of 4084858, 4084859, 4084860, 4084861, 4084862, 4084863 via cif-deposit CGI script.	4084859.cif