Crystallography Open Database

Information card for entry 4108139

Preview

Coordinates	4108139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H62 Cl2 Ir N2 O5
Calculated formula	C68.5 H56 Cl Ir N2 O5
SMILES	[Ir]123(Oc4c(C=[N]2[C@H]2[C@H]([N]3=Cc3c(O1)c(c1ccccc1c3)c1c(ccc3ccccc13)c1ccccc1)CCCC2)cc1c(c4c2c(ccc3ccccc23)c2ccccc2)cccc1)(OC)c1ccccc1.ClCCl.OC.O
Title of publication	Construction of Aryliridium-Salen Complexes: Enantio- and Cis-Selective Cyclopropanation of Conjugated and Nonconjugated Olefins
Authors of publication	Hidehiro Suematsu; Shigefumi Kanchiku; Tatsuya Uchida; Tsutomu Katsuki
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	10327 - 10337
a	11.5638 ± 0.0006 Å
b	13.8887 ± 0.0008 Å
c	18.3931 ± 0.0011 Å
α	82.969 ± 0.0016°
β	73.271 ± 0.0014°
γ	75.505 ± 0.0015°
Cell volume	2734.9 ± 0.3 Å³
Cell temperature	183.1 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4108139.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108139.cif
56475	2012-05-11	cif/ Adding structures of 4108139 via cif-deposit CGI script.	4108139.cif