Crystallography Open Database

Information card for entry 4120715

4120714 << 4120715 >> 4120716

Preview

Coordinates	4120715.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MABIV142
Formula	C32 H33 F6 N3 O4 Pt S2
Calculated formula	C32 H33 F6 N3 O4 Pt S2
SMILES	c12[Pt]3([n]4c(c2cccc1)cc(cc4c1cc(cc[n]31)C(C)(C)C)C(C)(C)C)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.c1ccccc1
Title of publication	Pt-Catalyzed C-C Activation Induced by C-H Activation
Authors of publication	Miriam A. Bowring; Robert G. Bergman; T. Don Tilley
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	13121 - 13128
a	12.3714 ± 0.0013 Å
b	19.442 ± 0.002 Å
c	13.907 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3345 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
178984 (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 4/12/07.	4120715.cif
106817	2014-03-17	cif/ Adding structures of 4120715 via cif-deposit CGI script.	4120715.cif