Crystallography Open Database

Information card for entry 4070888

Preview

Coordinates	4070888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H40 Br Ir N2
Calculated formula	C27 H40 Br Ir N2
SMILES	Br[Ir]123(=C4N5C(CN4Cc4c(c(c(c(c4C)C)C)C)C)CCCC5)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Annulated N-Heterocyclic Carbene Ligands Derived from 2-Methylaminopiperidine: Their Complexes and Catalytic Applications
Authors of publication	Türkmen, Hayati; Pape, Tania; Hahn, F. Ekkehardt; Çetinkaya, Bekir
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	4
Pages of publication	571
a	17.867 ± 0.002 Å
b	8.7314 ± 0.001 Å
c	15.9881 ± 0.0019 Å
α	90°
β	96.694 ± 0.002°
γ	90°
Cell volume	2477.2 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
178597 (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 4/07/08.	4070888.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070888.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070888.cif
42826	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070888 via cif-deposit CGI script.	4070888.cif