Crystallography Open Database

Information card for entry 4340154

Preview

Coordinates	4340154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 I2 Ir N2 O2
Calculated formula	C13 H13 I2 Ir N2 O2
SMILES	C(=O)(C)[Ir](C#[O])(I)(I)([n]1ccccc1)[n]1ccccc1
Title of publication	Photochemical and time resolved spectroscopic studies of intermediates relevant to iridium-catalyzed methanol carbonylation: photoinduced CO migratory insertion.
Authors of publication	Volpe, Maurizio; Wu, Guang; Iretskii, Alexei; Ford, Peter C.
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	4
Pages of publication	1861 - 1870
a	10.0999 ± 0.0004 Å
b	10.0552 ± 0.0004 Å
c	17.2639 ± 0.0007 Å
α	90°
β	106.762 ± 0.001°
γ	90°
Cell volume	1678.77 ± 0.12 Å³
Cell temperature	115 ± 1 K
Ambient diffraction temperature	117 ± 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	0.0315
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179504 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/01.	4340154.cif
118652	2014-06-30	cif/ Adding structures of 4340152, 4340153, 4340154 via cif-deposit CGI script.	4340154.cif