Crystallography Open Database

Information card for entry 1559141

Preview

Coordinates	1559141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H23 F9 N3 O9 P S3
Calculated formula	C24 H23 F9 N3 O9 P S3
SMILES	[P+]1(c2c[n+](ccc2c2c1c[n+](cc2)C)C)(c1ccccc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(#N)C
Title of publication	Phosphoryl- and phosphonium-bridged viologens as stable two- and three-electron acceptors for organic electrodes
Authors of publication	Bridges, Colin R.; Borys, Andryj M.; Béland, Vanessa A.; Gaffen, Joshua R.; Baumgartner, Thomas
Journal of publication	Chemical Science
Year of publication	2020
a	9.5784 ± 0.0005 Å
b	11.1999 ± 0.0006 Å
c	15.6039 ± 0.0008 Å
α	102.532 ± 0.002°
β	90.622 ± 0.002°
γ	97.933 ± 0.002°
Cell volume	1616.98 ± 0.15 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1394
Residual factor for significantly intense reflections	0.0845
Weighted residual factors for significantly intense reflections	0.2022
Weighted residual factors for all reflections included in the refinement	0.2603
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
256609 (current)	2020-09-22	cif/ Adding structures of 1559141 via cif-deposit CGI script.	1559141.cif