Crystallography Open Database

Information card for entry 4119393

4119392 << 4119393 >> 4119394

Preview

Coordinates	4119393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H32 I O P Pd
Calculated formula	C19 H32 I O P Pd
SMILES	I[Pd]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C(=O)c1ccccc1
Title of publication	Effective Palladium-Catalyzed Hydroxycarbonylation of Aryl Halides with Substoichiometric Carbon Monoxide
Authors of publication	Signe Korsager; Rolf H. Taaning; Troels Skrydstrup
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	2891 - 2894
a	10.6446 ± 0.0005 Å
b	15.2136 ± 0.0006 Å
c	12.9366 ± 0.0006 Å
α	90°
β	96.4527 ± 0.0014°
γ	90°
Cell volume	2081.72 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0578
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0587
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
178964 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/93.	4119393.cif
103544	2014-03-05	cif/ Adding structures of 4119393 via cif-deposit CGI script.	4119393.cif