Crystallography Open Database

Information card for entry 4069679

Preview

Coordinates	4069679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H40 F3 Ir N3 O5 P S
Calculated formula	C44 H40 F3 Ir N3 O5 P S
SMILES	[Ir]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)([n]6cccc6=C(c6n1ccc6)c1ccc(N(=O)=O)cc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-]
Title of publication	First Examples of Heteroleptic Dipyrrin/η5-Pentamethylcyclopentadienyl Rhodium/Iridium(III) Complexes and Their Catalytic Activity
Authors of publication	Yadav, Mahendra; Singh, Ashish Kumar; Pandey, Daya Shankar
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	16
Pages of publication	4713
a	13.0911 ± 0.0011 Å
b	14.3862 ± 0.0013 Å
c	21.238 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3999.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.0403
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
178585 (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 4/06/96.	4069679.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069679.cif
40384	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069676, 4069677, 4069678, 4069679 via cif-deposit CGI script.	4069679.cif