Crystallography Open Database

Information card for entry 4118924

Preview

Coordinates	4118924.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H32 Cl2 Ir2 N4
Calculated formula	C44 H32 Cl2 Ir2 N4
SMILES	[Ir]123([Cl][Ir]45([Cl]1)([n]1c(cccc1)c1c4cccc1)[n]1c(cccc1)c1c5cccc1)([n]1c(cccc1)c1c2cccc1)[n]1c(cccc1)c1c3cccc1
Title of publication	Luminescent, Enantiopure, Phenylatopyridine Iridium-Based Coordination Capsules
Authors of publication	Oleg Chepelin; Jakub Ujma; Xiaohua Wu; Alexandra M. Z. Slawin; Mateusz B. Pitak; Simon J. Coles; Julien Michel; Anita C. Jones; Perdita E. Barran; Paul J. Lusby
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	19334 - 19337
a	10.0039 ± 0.0019 Å
b	12.557 ± 0.003 Å
c	29.038 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3647.7 ± 1.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for all reflections included in the refinement	0.0537
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
178960 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/89.	4118924.cif
76491	2013-03-19	cif/ Adding structures of 4118924 via cif-deposit CGI script.	4118924.cif