Crystallography Open Database

Information card for entry 1551078

Preview

Coordinates	1551078.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Triethyldiphosphonium NDI dication
Chemical name	'N,N-dibenzyl-2,6-triethyldiphosphonium-naphthalene-l,4,5,8-tetracarboxylic acid bisimide-bis-tetrafluoroborate' ?
Formula	C40 H46 B2 F8 N2 O4 P2
Calculated formula	C40 H46 B2 F8 N2 O4 P2
SMILES	[B](F)(F)(F)[F-].c1(cc2c3c(C(=O)N(C2=O)Cc2ccccc2)c(cc2c3c1C(=O)N(C2=O)Cc1ccccc1)[P+](CC)(CC)CC)[P+](CC)(CC)CC.[B](F)(F)(F)[F-]
Title of publication	Doubly-Zwitterionic, Di-reduced, Highly Electron-Rich, Air-Stable Naphthalenediimides: Redox-Switchable Islands of Aromatic-Antiaromatic States
Authors of publication	Mukhopadhyay, Pritam; Kumar, sharvan; Shukla, Jyoti; Mandal, Kalyanshis; Kumar, Yogendra; Prakash, Ravi; Ram, Panch
Journal of publication	Chemical Science
Year of publication	2019
a	9.2333 ± 0.0006 Å
b	10.316 ± 0.0007 Å
c	11.4148 ± 0.0008 Å
α	94.362 ± 0.003°
β	91.419 ± 0.002°
γ	116.416 ± 0.003°
Cell volume	968.83 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0499
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
215364 (current)	2019-05-22	cif/ Adding structures of 1551078, 1551079, 1551080, 1551081 via cif-deposit CGI script.	1551078.cif