Crystallography Open Database

Information card for entry 4102542

Preview

Coordinates	4102542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 Cl2 F8 Ir2
Calculated formula	C28 H20 Cl2 F8 Ir2
SMILES	[Ir]1234([Cl][Ir]567([Cl]1)[CH]1[C@H]8[CH]5(=[CH]7[C@@H]([C]6=1C)c1c8c(F)c(F)c(F)c1F)C)[C]1([C@@H]5[CH]2=[C]4([C@H]([CH]3=1)c1c5c(F)c(F)c(F)c1F)C)C
Title of publication	Iridium/Chiral Diene-Catalyzed Asymmetric 1,6-Addition of Arylboroxines to α,β,γ,δ-Unsaturated Carbonyl Compounds
Authors of publication	Takahiro Nishimura; Yuichi Yasuhara; Takahiro Sawano; Tamio Hayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	7872 - 7873
a	7.473 ± 0.003 Å
b	12.669 ± 0.005 Å
c	14.171 ± 0.005 Å
α	90°
β	100.228 ± 0.016°
γ	90°
Cell volume	1320.3 ± 0.9 Å³
Cell temperature	123.1 K
Ambient diffraction temperature	123.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for all reflections included in the refinement	0.0507
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	4102542.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102542.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102542.cif
25423	2011-09-11	../uploads/cif-deposit/cod/cif Adding structures of 4102542 via cif-deposit CGI script.	4102542.cif