Crystallography Open Database

Information card for entry 4068246

Preview

Coordinates	4068246.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3.CHCl3, N-223-6, 832mp
Formula	C32 H43 B Cl3 Ir N6 O9
Calculated formula	C32 H43 B Cl3 Ir N6 O9
SMILES	[Ir]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C(=C(C)C(=C(C(=O)OC)C(=C3C(=O)OC)C(=O)OC)C(=O)OC)C)[OH2].C(Cl)(Cl)Cl
Title of publication	Reaction of the Iridacyclopentadiene TpMe2Ir(C(R)C(R)C(R)C(R))(H2O) (R = CO2Me) with Alkynes
Authors of publication	Paneque, Margarita; Poveda, Manuel L.; Rendón, Nuria; Mereiter, Kurt
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	1
Pages of publication	172
a	14.5281 ± 0.0008 Å
b	16.3834 ± 0.0009 Å
c	17.0149 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4049.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178572 (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 4/06/82.	4068246.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068246.cif
39599	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068246, 4068247, 4068248, 4068249 via cif-deposit CGI script.	4068246.cif