Crystallography Open Database

Information card for entry 4121516

Preview

Coordinates	4121516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 F6 I N2 O6 Rh S2
Calculated formula	C36 H36 F6 I N2 O6 Rh S2
SMILES	[Rh]123456([n]7ccccc7c7ccccc7C6=C(OC(=[O]1)c1ccccc1I)C(C)(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F
Title of publication	Rh(III)- and Ir(III)-Catalyzed C-H Alkynylation of Arenes under Chelation Assistance.
Authors of publication	Xie, Fang; Qi, Zisong; Yu, Songjie; Li, Xingwei
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	12
Pages of publication	4780 - 4787
a	9.2666 ± 0.0003 Å
b	14.3505 ± 0.0005 Å
c	14.8731 ± 0.0005 Å
α	82.2 ± 0.002°
β	88.838 ± 0.002°
γ	87.538 ± 0.002°
Cell volume	1957.51 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0295
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179017 (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 4/12/15.	4121516.cif
108213	2014-03-29	cif/ Adding structures of 4121516 via cif-deposit CGI script.	4121516.cif