Crystallography Open Database

Information card for entry 7238013

Preview

Coordinates	7238013.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-iodo-9H-thioxanthen-9-one
Formula	C13 H7 I O S
Calculated formula	C13 H7 I O S
SMILES	Ic1ccc2Sc3c(cccc3)C(=O)c2c1
Title of publication	One-dimensional π–π stacking induces highly efficient pure organic room-temperature phosphorescence and ternary-emission single-molecule white light
Authors of publication	Wen, Yating; Liu, Haichao; Zhang, Shitong; Gao, Yu; Yan, Yan; Yang, Bing
Journal of publication	Journal of Materials Chemistry C
Year of publication	2019
Journal volume	7
Journal issue	40
Pages of publication	12502
a	4.1712 ± 0.0003 Å
b	6.1807 ± 0.0004 Å
c	43.775 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1128.56 ± 0.13 Å³
Cell temperature	289 ± 2 K
Ambient diffraction temperature	289 ± 2 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 all reflections	0.0647
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7238013.cif
238834	2019-11-24	cif/ Adding structures of 7238010, 7238011, 7238012, 7238013 via cif-deposit CGI script.	7238013.cif