Crystallography Open Database

Information card for entry 1503752

Preview

Coordinates	1503752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H50 Cl3 Ir N4 O2 S4
Calculated formula	C56 H50 Cl3 Ir N4 O2 S4
SMILES	[Ir]123([n]4c(c5sc(c(C6=C(CCC6)c6cc(sc6C)c6ncccc6)c25)C)cccc4)([n]2c(c4sc(c(C5=C(CCC5)c5c(sc(c5)c5ncccc5)C)c34)C)cccc2)OC(=CC(=[O]1)C)C.ClC(Cl)Cl
Title of publication	Near-infrared photochromic diarylethene iridium (III) complex.
Authors of publication	Tan, Wenjuan; Zhang, Qiong; Zhang, Junji; Tian, He
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	161 - 164
a	11.5544 ± 0.0007 Å
b	14.9444 ± 0.0009 Å
c	17.0869 ± 0.001 Å
α	103.938 ± 0.001°
β	107.235 ± 0.001°
γ	99.474 ± 0.001°
Cell volume	2644.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503752.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503752.cif
39045	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503752 via cif-deposit CGI script.	1503752.cif