Crystallography Open Database

Information card for entry 7061533

Preview

Coordinates	7061533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H15 F3 N2 O3 S
Calculated formula	C27 H15 F3 N2 O3 S
Title of publication	Tetrabenzo[b,de,gh,j][1,10]phenanthroline: a nitrogen-doped nanographene as a selective metal cation and proton fluorophore
Authors of publication	Xu, Xiao; Xia, Ting; Chen, Xu-Lang; Hao, Xiang; Liang, Tongling; Li, Huan-Rong; Gong, Han-Yuan
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	24
Pages of publication	11835 - 11839
a	6.8304 ± 0.0003 Å
b	12.7488 ± 0.0005 Å
c	24.0214 ± 0.0008 Å
α	90°
β	95.584 ± 0.003°
γ	90°
Cell volume	2081.84 ± 0.14 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	6
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	0.0584
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276637 (current)	2022-07-06	cif/ Updating files of 7061532, 7061533, 7061534, 7061535, 7061536 Original log message: Adding full bibliography for 7061532--7061536.cif.	7061533.cif
275602	2022-05-22	cif/ Adding structures of 7061532, 7061533, 7061534, 7061535, 7061536 via cif-deposit CGI script.	7061533.cif