Crystallography Open Database

Information card for entry 7027754

Preview

Coordinates	7027754.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[1,2-Bis(methoxycarbonyl)vinyl-C,O-][2-(diphenylphosphanyl)phenylamido-N,P]- methoxycarbonyl(triphenylphosphane)iridium(III)
Formula	C44 H40 Ir N O6 P2
Calculated formula	C44 H40 Ir N O6 P2
SMILES	[Ir]12([P](c3c(N1)cccc3)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([O]=C(C=C2C(=O)OC)OC)C(=O)OC
Title of publication	Rhodium and iridium complexes with 2-(diphenylphosphanyl)anilido ligands: reactions with phenylacetylene and dimethyl acetylenedicarboxylate †
Authors of publication	Dahlenburg, Lutz; Herbst, Konrad
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	22
Pages of publication	3935
a	13.32 ± 0.001 Å
b	18.325 ± 0.009 Å
c	16.197 ± 0.001 Å
α	90°
β	98.093 ± 0.007°
γ	90°
Cell volume	3914 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for all reflections	0.0734
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections	1.051
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179983 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/77.	7027754.cif
95735	2014-01-28	cif/ Adding structures of 7027754 via cif-deposit CGI script.	7027754.cif