Crystallography Open Database

Information card for entry 4067833

Preview

Coordinates	4067833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H35 Br F N2 P Pt
Calculated formula	C36 H35 Br F N2 P Pt
SMILES	C[Pt]1(C)(c2cccc(c2C=[N]1Cc1ccccc1)F)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Br.C(#N)C
Title of publication	Exploration of the Mechanism of Platinum(II)-Catalyzed C‒F Activation: Characterization and Reactivity of Platinum(IV) Fluoroaryl Complexes Relevant to Catalysis
Authors of publication	Wang, Tongen; Keyes, Lauren; Patrick, Brian O.; Love, Jennifer A.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	4
Pages of publication	1397
a	9.4945 ± 0.0007 Å
b	18.1068 ± 0.0011 Å
c	18.377 ± 0.001 Å
α	90°
β	90.972 ± 0.003°
γ	90°
Cell volume	3158.8 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0593
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0848
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178569 (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 4/06/78.	4067833.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067833.cif
37995	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4067833 via cif-deposit CGI script.	4067833.cif