Crystallography Open Database

Information card for entry 7219437

7219436 << 7219437 >> 7219438

Preview

Coordinates	7219437.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H41 Ir N4 O2 S2
Calculated formula	C48 H41 Ir N4 O2 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(c4c2cccc4)cccc1)[n]1c(c2c3cccc2)cccc1.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	11.8712 ± 0.0006 Å
b	12.7429 ± 0.0006 Å
c	15.5387 ± 0.0008 Å
α	98.555 ± 0.001°
β	102.678 ± 0.001°
γ	111.645 ± 0.001°
Cell volume	2062.05 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	7219437.cif
130222	2015-01-30	cif/ Adding structures of 7219435, 7219436, 7219437 via cif-deposit CGI script.	7219437.cif