Crystallography Open Database

Information card for entry 4068410

Preview

Coordinates	4068410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 Cl Ir N2
Calculated formula	C31 H38 Cl Ir N2
SMILES	[Ir]123(Cl)(=C4N(c5c6ccccc6c6ccccc6c5N4CCCC)CCCC)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	The First Phenanthrene-Fused Imidazol-2-ylidene and Its Transition-Metal Complexes
Authors of publication	Tapu, Daniela; Owens, Clayton; VanDerveer, Donald; Gwaltney, Kevin
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	1
Pages of publication	270
a	25.476 ± 0.005 Å
b	9.0377 ± 0.0018 Å
c	25.771 ± 0.005 Å
α	90°
β	113.07 ± 0.03°
γ	90°
Cell volume	5459 ± 2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
178574 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/84.	4068410.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068410.cif
39753	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068408, 4068409, 4068410 via cif-deposit CGI script.	4068410.cif