Crystallography Open Database

Information card for entry 4067711

Preview

Coordinates	4067711.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 F6 Ir N2 O P
Calculated formula	C23 H30 F6 Ir N2 O P
SMILES	[Ir]12345([N]6=C(OCC6(C)C)c6c1cccc6)([N]#CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Reactions of Cyclometalated Oxazoline Half-Sandwich Complexes of Iridium and Ruthenium with Alkynes and CO
Authors of publication	Davies, David L.; Al-Duaij, Omar; Fawcett, John; Singh, Kuldip
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	6
Pages of publication	1413
a	25.528 ± 0.004 Å
b	12.89 ± 0.002 Å
c	15.351 ± 0.003 Å
α	90°
β	95.196 ± 0.003°
γ	90°
Cell volume	5030.6 ± 1.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178568 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/77.	4067711.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067711.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067711.cif
34275	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067711, 4067712, 4067713, 4067714, 4067715 via cif-deposit CGI script.	4067711.cif