Crystallography Open Database

Information card for entry 4072427

Preview

Coordinates	4072427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 Ir O2
Calculated formula	C30 H27 Ir O2
SMILES	[Ir]1234567([C]8(=[C]1(C=Cc1ccccc81)O7)c1c(ccc7ccccc17)O6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	A Rare η3Binding Mode of Aryloxides in Iridium, Rhodium, and Ruthenium Complexes
Authors of publication	Panichakul, Duanghathai; Su, Yan; Li, Yongxin; Deng, Weiqiao; Zhao, Jing; Li, Xingwei
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	24
Pages of publication	6390
a	8.0561 ± 0.0003 Å
b	19.3133 ± 0.001 Å
c	29.9033 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4652.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0552
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
178613 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/24.	4072427.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4072427.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072427.cif
44415	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4072427 via cif-deposit CGI script.	4072427.cif