Crystallography Open Database

Information card for entry 4121140

Preview

Coordinates	4121140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H32 O P2 Pd
Calculated formula	C33 H32 O P2 Pd
SMILES	[Pd]1([P](c2ccccc2)(c2ccccc2)CCC[P]1(c1ccccc1)c1ccccc1)(O)c1ccccc1
Title of publication	Nucleophile-Catalyzed, Facile, and Highly Selective C-H Activation of Fluoroform with Pd(II)
Authors of publication	Shin Takemoto; Vladimir V. Grushin
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	16837 - 16840
a	15.3674 ± 0.0007 Å
b	10.6326 ± 0.0007 Å
c	33.697 ± 0.002 Å
α	90°
β	97.037 ± 0.002°
γ	90°
Cell volume	5464.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.336
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
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121140.cif
107315	2014-03-18	cif/ Adding structures of 4121140 via cif-deposit CGI script.	4121140.cif