Crystallography Open Database

Information card for entry 4084654

Preview

Coordinates	4084654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H40 B Cl6 F4 Ir N5 P
Calculated formula	C24 H40 B Cl6 F4 Ir N5 P
SMILES	C1(N(C=CN1C)CCCC)=[Ir]123([CH]4=[CH]1CC[CH]2=[CH]3CC4)[P]12CN3CN(C1)CN(C2)C3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[B](F)(F)(F)[F-]
Title of publication	New Water-Soluble Iridium(I)‒N-Heterocyclic Carbene‒Tertiary Phosphine Mixed-Ligand Complexes as Catalysts of Hydrogenation and Redox Isomerization
Authors of publication	Horváth, Henrietta; Kathó, Ágnes; Udvardy, Antal; Papp, Gábor; Szikszai, Dorina; Joó, Ferenc
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	22
Pages of publication	6330
a	23.0173 ± 0.0007 Å
b	10.0732 ± 0.0004 Å
c	30.6859 ± 0.0015 Å
α	90°
β	91.82 ± 0.004°
γ	90°
Cell volume	7111.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	294.5 ± 0.3 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	0.168
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.1677
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178735 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/46.	4084654.cif
158274	2015-09-24	cif/4 Fixing wrong Z values and formulae	4084654.cif
131439	2015-02-07	cif/ Updating files of 4084653, 4084654 Original log message: Adding full bibliography for 4084653--4084654.cif.	4084654.cif
126628	2014-11-07	cif/ Adding structures of 4084653, 4084654 via cif-deposit CGI script.	4084654.cif