Crystallography Open Database

Information card for entry 1542628

Preview

Coordinates	1542628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H39 B F24 N3 P Pd
Calculated formula	C63 H39 B F24 N3 P Pd
SMILES	[Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2ccccc2c2[n]1c1ccccc1[nH]2)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(cc(C(F)(F)F)c1)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F
Title of publication	(Pyridyl)benzoazole palladium(ii) complexes as homogeneous catalysts in hydrogenation of alkenes and alkynes
Authors of publication	Ojwach, Stephen O.; Ogweno, Aloice O.; Akerman, Matthew P.
Journal of publication	Catal. Sci. Technol.
Year of publication	2016
Journal volume	6
Journal issue	13
Pages of publication	5069
a	12.7129 ± 0.0008 Å
b	13.3917 ± 0.0008 Å
c	17.6166 ± 0.0011 Å
α	93.824 ± 0.003°
β	90.923 ± 0.002°
γ	93.204 ± 0.002°
Cell volume	2987.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
185083 (current)	2016-08-07	cif/ Updating files of 1542628 Original log message: Adding full bibliography for 1542628.cif.	1542628.cif
177213	2016-03-04	cif/ Adding structures of 1542628 via cif-deposit CGI script.	1542628.cif