Crystallography Open Database

Information card for entry 4070982

Preview

Coordinates	4070982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 I2 Ir N2
Calculated formula	C21 H25 I2 Ir N2
SMILES	[Ir]12345(=C6N(C)C=CN6C(C[c]61[c]2([c]3([c]4([c]56C)C)C)C)c1ccccc1)(I)I
Title of publication	First Cp*-Functionalized N-Heterocyclic Carbene and Its Coordination to Iridium. Study of the Catalytic Properties
Authors of publication	Pontes da Costa, André; Viciano, Mónica; Sanaú, Mercedes; Merino, Sonia; Tejeda, Juan; Peris, Eduardo; Royo, Beatriz
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	6
Pages of publication	1305
a	9.5338 ± 0.001 Å
b	11.0406 ± 0.0012 Å
c	21.147 ± 0.002 Å
α	90°
β	99.593 ± 0.003°
γ	90°
Cell volume	2194.8 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0799
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
178598 (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 4/07/09.	4070982.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070982.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070982.cif
42950	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070982 via cif-deposit CGI script.	4070982.cif