Crystallography Open Database

Information card for entry 4104579

Preview

Coordinates	4104579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Cl F3 Ir N O
Calculated formula	C16 H18 Cl F3 Ir N O
SMILES	[Ir]12345(Cl)(Oc6[n]1cc(cc6)C(F)(F)F)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Homogeneous Catalytic System for Reversible Dehydrogenation-Hydrogenation Reactions of Nitrogen Heterocycles with Reversible Interconversion of Catalytic Species
Authors of publication	Ryohei Yamaguchi; Chikako Ikeda; Yoshinori Takahashi; Ken-ichi Fujita
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8410 - 8412
a	12.4922 ± 0.0007 Å
b	7.4836 ± 0.0003 Å
c	18.1749 ± 0.0007 Å
α	90°
β	102.338 ± 0.0014°
γ	90°
Cell volume	1659.87 ± 0.13 Å³
Cell temperature	173.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for all reflections included in the refinement	0.0446
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4104579.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104579.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104579.cif
29605	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104579 via cif-deposit CGI script.	4104579.cif