Crystallography Open Database

Information card for entry 7125727

Preview

Coordinates	7125727.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Spiro(TFSI)2
Chemical name	2,2',7,7'-Tetrakis[N,N-di(4-methoxyphenyl)amino]-9,9'-spirobifluorene bis(trifluoromethanesulfonyl)imide
Formula	C85 H68 F12 N6 O16 S4
Calculated formula	C85 H68 F12 N6 O16 S4
Title of publication	Single crystal structure and opto-electronic properties of oxidized Spiro-OMeTAD.
Authors of publication	Zhang, Wei; Wang, Linqin; Guo, Yu; Zhang, Biaobiao; Leandri, Valentina; Xu, Bo; Li, Zhuofeng; Gardner, James M.; Sun, Licheng; Kloo, Lars
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	10
Pages of publication	1589 - 1592
a	20.677 ± 0.004 Å
b	21.726 ± 0.004 Å
c	36.877 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	16566 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.2277
Weighted residual factors for all reflections included in the refinement	0.2323
Goodness-of-fit parameter for all reflections included in the refinement	1.915
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
248803 (current)	2020-03-05	cif/ Updating files of 7125727 Original log message: Adding full bibliography for 7125727.cif.	7125727.cif
246515	2020-01-04	cif/ Adding structures of 7125727 via cif-deposit CGI script.	7125727.cif