Crystallography Open Database

Information card for entry 4078242

Preview

Coordinates	4078242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H37 Cl3 F6 Ir N4 O5 P
Calculated formula	C25 H37 Cl3 F6 Ir N4 O5 P
SMILES	CC(C)[C@H]1COC2c3cccc4[C@@]56C(=C[Ir]([N]1=2)([n]34)([NH]5[C@H](CO6)C(C)C)([NH]=C(C)OC)Cl)C(=O)OC.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Multiple Carbon‒Carbon and Carbon‒Metal Bond Formation from an Iridium-pybox Complex and Electron-Poor Terminal Alkynes: Synthesis of Iridium Complexes with a Novel κ4N,N,N,C Tetradentate Ligand
Authors of publication	Paredes, Paloma; Vega, Esmeralda; Díez, Josefina; Gamasa, M. Pilar
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	9
Pages of publication	3798
a	11.6533 ± 0.0001 Å
b	19.0689 ± 0.0001 Å
c	15.6811 ± 0.0001 Å
α	90°
β	104.075 ± 0.001°
γ	90°
Cell volume	3379.97 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178671 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/82.	4078242.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078242.cif
59864	2012-06-14	cif/ Adding structures of 4078242 via cif-deposit CGI script.	4078242.cif