Crystallography Open Database

Information card for entry 1568412

Preview

Coordinates	1568412.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Selenanthren
Formula	C12 H8 Se2
Calculated formula	C12 H8 Se2
SMILES	[Se]1c2c([Se]c3c1cccc3)cccc2
Title of publication	Pressure-induced room-temperature phosphorescence enhancement based on purely organic molecules with a folded geometry.
Authors of publication	Yang, Zhiqiang; Fu, Zhiyuan; Liu, Haichao; Wu, Min; Li, Nan; Wang, Kai; Zhang, Shi-Tong; Zou, Bo; Yang, Bing
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	10
Pages of publication	2640 - 2645
a	12.1157 ± 0.0005 Å
b	6.2539 ± 0.0003 Å
c	14.6 ± 0.0006 Å
α	90°
β	109.833 ± 0.002°
γ	90°
Cell volume	1040.63 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0253
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0456
Weighted residual factors for all reflections included in the refinement	0.0473
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
282284 (current)	2023-04-04	cif/ Updating files of 1568412 Original log message: Adding full bibliography for 1568412.cif.	1568412.cif
280951	2023-02-20	cif/ Adding structures of 1568412 via cif-deposit CGI script.	1568412.cif