Crystallography Open Database

Information card for entry 7219436

7219435 << 7219436 >> 7219437

Preview

Coordinates	7219436.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H41 F4 Ir N4 O3 S2
Calculated formula	C49 H41 F4 Ir N4 O3 S2
SMILES	[Ir]123(Oc4c(c5[n]1c(c1c(sc(c1)C)C)c([nH]5)c1c(sc(c1)C)C)c1c(cc4)cccc1)([n]1c(c4c3cc(F)cc4F)cccc1)[n]1c(c3c2cc(F)cc3F)cccc1.OC.OC
Title of publication	Two heteroleptic Ir(iii)‒bisthienylethene compounds: syntheses, structures and aggregation-induced luminescence
Authors of publication	Wei, Ruo-Hong; Chen, Jun-Feng; Feng, Jia-Qi; Hu, Jiong-Sheng; Cao, Deng-Ke
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	19
Pages of publication	14359
a	10.8322 ± 0.0015 Å
b	11.8007 ± 0.0016 Å
c	18.99 ± 0.003 Å
α	75.86 ± 0.002°
β	73.658 ± 0.002°
γ	83.633 ± 0.002°
Cell volume	2256.5 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.048
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
180525 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/94.	7219436.cif
130222	2015-01-30	cif/ Adding structures of 7219435, 7219436, 7219437 via cif-deposit CGI script.	7219436.cif