Crystallography Open Database

Information card for entry 7062952

Preview

Coordinates	7062952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H40 F12 N4 O9 P2 S4
Calculated formula	C58 H40 F12 N4 O9 P2 S4
SMILES	S1C=CSC1=C1SC=CS1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C1N2c3c(cc(C)cc3)c3ccc(C[n+]4cccc(c5ccc[n+](Cc6ccc(c7c(N8C(=O)c9ccc1c1c(C2=O)ccc(c91)C8=O)ccc(C)c7)cc6)c5)c4)cc3.O.O.O.O.O
Title of publication	A cyclophane-based host–guest charge transfer complex for NIR-II photothermal conversion
Authors of publication	Yang, Fei; Li, Yunong; Huang, Kecheng; Wei, Wei; Xu, Yanqing
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	7
Pages of publication	2901 - 2906
a	12.5817 ± 0.0003 Å
b	20.0466 ± 0.0004 Å
c	25.8921 ± 0.0005 Å
α	90°
β	93.079 ± 0.001°
γ	90°
Cell volume	6521.1 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
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	0.0845
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1531
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
290242 (current)	2024-03-04	cif/ Updating files of 7062952 Original log message: Adding full bibliography for 7062952.cif.	7062952.cif
288713	2024-01-06	cif/ Adding structures of 7062952 via cif-deposit CGI script.	7062952.cif