Crystallography Open Database

Information card for entry 4069900

Preview

Coordinates	4069900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H25 Br Cl F5 N P Pt
Calculated formula	C38 H25 Br Cl F5 N P Pt
SMILES	[Pt]1(c2cccc(c2C=[N]1Cc1ccc(Cl)cc1)c1c(F)c(F)c(F)c(F)c1F)(Br)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Kinetico-Mechanistic Insight into the Platinum-Mediated C−C Coupling of Fluorinated Arenes
Authors of publication	Calvet, Teresa; Crespo, Margarita; Font-Bardia, Mercè; Gómez, Kerman; González, Gabriel; Martínez, Manuel
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	5096
a	12.233 ± 0.007 Å
b	12.259 ± 0.005 Å
c	13.842 ± 0.006 Å
α	111.65 ± 0.03°
β	98.54 ± 0.03°
γ	109.89 ± 0.03°
Cell volume	1722.8 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0641
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
178588 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/99.	4069900.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069900.cif
40504	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069900 via cif-deposit CGI script.	4069900.cif