Crystallography Open Database

Information card for entry 4115612

Preview

Coordinates	4115612.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H26 Cl2 F12 N2 Pt
Calculated formula	C35 H26 Cl2 F12 N2 Pt
SMILES	C1(C(C)=[N]([Pt]([N]=1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1c(cccc1)C)c1c(cccc1)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C.ClCCl
Title of publication	Unexpected Selectivities in C-H Activations of Toluene and p-Xylene at Cationic Platinum(II) Diimine Complexes. New Mechanistic Insight into Product-Determining Factors
Authors of publication	Lars Johansson; Olav B. Ryan; Christian Rømming; Mats Tilset
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	6579 - 6590
a	14.6594 ± 0.0018 Å
b	25.664 ± 0.003 Å
c	9.6242 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3620.8 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.219
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
178927 (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 4/11/56.	4115612.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115612.cif
69214	2012-12-04	cif/ Adding structures of 4115612 via cif-deposit CGI script.	4115612.cif