Crystallography Open Database

Information card for entry 4335191

Preview

Coordinates	4335191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 Cl Ir N4
Calculated formula	C11 H18 Cl Ir N4
SMILES	[Ir]123(Cl)(=C4N(N=NN4C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Synthesis and Comparison of Transition Metal Complexes of Abnormal and Normal Tetrazolylidenes: A Neglected Ligand Species
Authors of publication	Lars-Arne Schaper; Xuhui Wei; Philipp J. Altmann; Karl Öfele; Alexander Pöthig; Markus Drees; János Mink; Eberhardt Herdtweck; Bettina Bechlars; Wolfgang A. Herrmann; Fritz E. Kühn
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7031 - 7044
a	16.6456 ± 0.0004 Å
b	7.223 ± 0.0002 Å
c	11.3038 ± 0.0003 Å
α	90°
β	105.001 ± 0.001°
γ	90°
Cell volume	1312.75 ± 0.06 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0154
Residual factor for significantly intense reflections	0.0136
Weighted residual factors for significantly intense reflections	0.03
Weighted residual factors for all reflections included in the refinement	0.0305
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation probe	x-ray
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
179454 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/51.	4335191.cif
101098	2014-02-10	cif/ Adding structures of 4335191 via cif-deposit CGI script.	4335191.cif