Crystallography Open Database

Information card for entry 7121030

Preview

Coordinates	7121030.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis-viologen Naphthalenediimide
Formula	C72 H70 F24 N6 O4 P4
Calculated formula	C72 H70 F24 N6 O4 P4
SMILES	c12c3cc(c4c2c(C(=O)N(C4=O)CCCC)cc(c1C(=O)N(C3=O)CCCC)[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccccc1)[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].Cc1ccccc1C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].Cc1ccccc1C
Title of publication	Electron sponge from naphthalenediimide-viologen conjugates: water-stable, highly electron-deficient polyions with 1 V potential window.
Authors of publication	Shukla, Jyoti; Ajayakumar, M. R.; Kumar, Yogendra; Mukhopadhyay, Pritam
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	8
Pages of publication	900 - 903
a	10.1462 ± 0.0006 Å
b	25.7133 ± 0.0016 Å
c	14.7858 ± 0.001 Å
α	90°
β	108.371 ± 0.003°
γ	90°
Cell volume	3660.9 ± 0.4 Å³
Cell temperature	104 ± 2 K
Ambient diffraction temperature	104 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1068
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1811
Weighted residual factors for all reflections included in the refinement	0.2001
Goodness-of-fit parameter for all reflections included in the refinement	1.239
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
228101 (current)	2019-11-17	cif/ Updating files of 7121030 Original log message: Adding full bibliography for 7121030.cif.	7121030.cif
204433	2017-12-21	cif/ Adding structures of 7121030 via cif-deposit CGI script.	7121030.cif