Crystallography Open Database

Information card for entry 4068885

Preview

Coordinates	4068885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 F6 Ir N4 O3 P
Calculated formula	C24 H27 F6 Ir N4 O3 P
SMILES	[Ir]12(C#[O])(C(=O)OC)[n]3c(C[N]2(Cc2nc(ccc2)C)Cc2[n]1c(ccc2)C)cccc3C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Activation of Carbon Monoxide by (Me3tpa)Rh and (Me3tpa)Ir
Authors of publication	Dzik, Wojciech I.; Smits, Jan M. M.; Reek, Joost N. H.; de Bruin, Bas
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	6
Pages of publication	1631
a	9.1502 ± 0.0001 Å
b	11.1785 ± 0.0006 Å
c	13.8428 ± 0.0005 Å
α	77.101 ± 0.006°
β	84.419 ± 0.003°
γ	82.292 ± 0.002°
Cell volume	1364.39 ± 0.1 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for all reflections	0.0757
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections	1.188
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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
178578 (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 4/06/88.	4068885.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068885.cif
40022	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068880, 4068881, 4068882, 4068883, 4068884, 4068885 via cif-deposit CGI script.	4068885.cif