Crystallography Open Database

Information card for entry 1514595

Preview

Coordinates	1514595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H66 N O5 P Pd S
Calculated formula	C48 H66 N O5 P Pd S
SMILES	[Pd]123([P](C4CCCCC4)(C4CCCCC4)c4c(OC)ccc(OC)c4[C]41=[C]2(C(C)C)C=C(C(C)C)C=C4C(C)C)c1ccccc1c1c([NH2]3)cccc1.S(=O)(=O)([O-])C
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	15.5569 ± 0.0006 Å
b	17.0797 ± 0.0007 Å
c	16.7243 ± 0.0006 Å
α	90°
β	94.222 ± 0.001°
γ	90°
Cell volume	4431.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1514595.cif
110192	2014-04-18	cif/ Adding structures of 1514591, 1514592, 1514593, 1514594, 1514595, 1514596 via cif-deposit CGI script.	1514595.cif