Crystallography Open Database

Information card for entry 4115623

Preview

Coordinates	4115623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 Br F3 N2 O4 Pt S
Calculated formula	C21 H28 Br F3 N2 O4 Pt S
SMILES	[Pt]123(Br)[N](C[c]34[c]2(c(cc(c4)OC)C[N]1(C)C)Cc1ccccc1)(C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Carenium-Calkyl Bond Making and Breaking: Key Process in the Platinum-Mediated Caryl-Calkyl Bond Formation. Analogies to Organic Electrophilic Aromatic Substitution
Authors of publication	Martin Albrecht; Anthony L. Spek; Gerard van Koten
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	7233 - 7246
a	12.0016 ± 0.0016 Å
b	17.7331 ± 0.001 Å
c	15.008 ± 0.002 Å
α	90°
β	115.263 ± 0.01°
γ	90°
Cell volume	2888.6 ± 0.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4115623.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115623.cif
69225	2012-12-04	cif/ Adding structures of 4115623 via cif-deposit CGI script.	4115623.cif