Crystallography Open Database

Information card for entry 7025468

Preview

Coordinates	7025468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 I N2 O2 Pd S
Calculated formula	C13 H13 I N2 O2 Pd S
SMILES	I[Pd]1([S](Cc2[n]1cccc2)C)c1ccc(cc1)N(=O)=O
Title of publication	A new mechanistic pathway under Sonogashira reaction protocol involving multiple acetylene insertions.
Authors of publication	Jones, Roderick C.; Canty, Allan J.; Caradoc-Davies, Tom; Davies, Noel W.; Gardiner, Michael G.; Marriott, Philip J.; Rühle, Christian P G; Tolhurst, Vicki-Anne
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	16
Pages of publication	3799 - 3801
a	7.751 ± 0.001 Å
b	11.994 ± 0.0013 Å
c	16.045 ± 0.0012 Å
α	90°
β	95.476 ± 0.006°
γ	90°
Cell volume	1484.8 ± 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	0.037
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.77487 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179960 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/54.	7025468.cif
93064	2014-01-12	cif/ Adding structures of 7025467, 7025468 via cif-deposit CGI script.	7025468.cif