Crystallography Open Database

Information card for entry 4069369

Preview

Coordinates	4069369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 Cl6 Ir2 N2 O2
Calculated formula	C40 H46 Cl6 Ir2 N2 O2
SMILES	c12O[Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)(Cl)N(c2cc2c(c1)N(c1ccccc1)[Ir]1345(O2)([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)Cl)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Stepwise Formation of Half-Sandwich Iridium-Based Rectangles Containing 2,5-Diarylamino-1,4-benzoquinone Derivatives Linkers
Authors of publication	Jia, Wei-Guo; Han, Ying-Feng; Lin, Yue-Jian; Weng, Lin-Hong; Jin, Guo-Xin
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	12
Pages of publication	3459
a	17.16 ± 0.08 Å
b	7.79 ± 0.04 Å
c	17.82 ± 0.08 Å
α	90°
β	107.79 ± 0.06°
γ	90°
Cell volume	2268 ± 19 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	0.0455
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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
178582 (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 4/06/93.	4069369.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069369.cif
40264	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069369, 4069370, 4069371, 4069372 via cif-deposit CGI script.	4069369.cif