Crystallography Open Database

Information card for entry 1514594

Preview

Coordinates	1514594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H62 Cl4 N O3 P Pd S
Calculated formula	C44 H62 Cl4 N O3 P Pd S
SMILES	[Pd]12([P](C(C)(C)C)(C(C)(C)C)c3ccccc3[C]31=C(C=C(C=C3C(C)C)C(C)C)C(C)C)[NH2]c1c(c3c2cccc3)cccc1.S(=O)(=O)([O-])C.C(Cl)Cl.C(Cl)Cl
Title of publication	Design and Preparation of New Palladium Precatalysts for C-C and C-N Cross-Coupling Reactions.
Authors of publication	Bruno, Nicholas C.; Tudge, Matthew T.; Buchwald, Stephen L.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2013
Journal volume	4
Journal issue	3
Pages of publication	916 - 920
a	10.8288 ± 0.0009 Å
b	13.3096 ± 0.0011 Å
c	17.347 ± 0.0015 Å
α	110.42 ± 0.002°
β	93.341 ± 0.002°
γ	103.421 ± 0.002°
Cell volume	2252.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0253
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	1514594.cif
110192	2014-04-18	cif/ Adding structures of 1514591, 1514592, 1514593, 1514594, 1514595, 1514596 via cif-deposit CGI script.	1514594.cif