Crystallography Open Database

Information card for entry 4304685

Preview

Coordinates	4304685.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ir(CO)~2~(OC(CH~3~)CHC(CH~3~)(p-tol))
Formula	C14 H14 Ir N O3
Calculated formula	C14 H14 Ir N O3
Title of publication	Interplay of Supramolecular Organization, Metallophilic Interactions, Phase Changes, and Luminescence in Four Polymorphs of IrI(CO)2(OC(CH3)CHC(CH3)N(p-tol))
Authors of publication	Emily M. Gussenhoven; Marilyn M. Olmstead; James C. Fettinger; Alan L. Balch
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	4570 - 4578
a	6.721 ± 0.0007 Å
b	13.3517 ± 0.0013 Å
c	14.8909 ± 0.0015 Å
α	90°
β	90.053 ± 0.005°
γ	90°
Cell volume	1336.3 ± 0.2 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 2 K
Number of distinct elements	5
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	0.0189
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0397
Weighted residual factors for all reflections included in the refinement	0.04
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179084 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/46.	4304685.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304685.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304685.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304685.cif