Crystallography Open Database

Information card for entry 4108434

Preview

Coordinates	4108434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H39 Cl Ir N2 P
Calculated formula	C31 H39 Cl Ir N2 P
SMILES	[Ir]12345(Cl)([P](CCn6c5nc(c6)C(C)(C)C)(c5ccccc5)c5ccccc5)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
Title of publication	Imidazol-2-yl Complexes of Cp*Ir as Bifunctional Ambident Reactants
Authors of publication	Valentín Miranda-Soto; Douglas B. Grotjahn; Antonio G. DiPasquale; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	13200 - 13201
a	18.4917 ± 0.0011 Å
b	8.3646 ± 0.0005 Å
c	18.3085 ± 0.0011 Å
α	90°
β	95.023 ± 0.001°
γ	90°
Cell volume	2821 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0243
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0477
Weighted residual factors for all reflections included in the refinement	0.0492
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178830 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/84.	4108434.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108434.cif
56788	2012-05-15	cif/ Adding structures of 4108434 via cif-deposit CGI script.	4108434.cif