Crystallography Open Database

Information card for entry 1551081

Preview

Coordinates	1551081.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Triphenyldiphosphonium NDI direduced
Chemical name	'N,N-di-2,6-diisopropylphenyl-2,6-triphenyldiphosphonium-naphthalene-l,4,5,8-tetracarboxylic acid bisimide' ?
Formula	C82 H76 Cl4 N2 O4 P2
Calculated formula	C82 H76 Cl4 N2 O4 P2
SMILES	c12c3c(cc([P+](c4ccccc4)(c4ccccc4)c4ccccc4)c4c3c(cc2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(C4=O)c2c(cccc2C(C)C)C(C)C)C(=O)N(C1=O)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl.c1ccccc1.C(Cl)Cl
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	11.0052 ± 0.0006 Å
b	13.5844 ± 0.0007 Å
c	14.2986 ± 0.0008 Å
α	103.374 ± 0.002°
β	94.28 ± 0.003°
γ	111.83 ± 0.002°
Cell volume	1899.74 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1144
Residual factor for significantly intense reflections	0.0813
Weighted residual factors for significantly intense reflections	0.2181
Weighted residual factors for all reflections included in the refinement	0.2295
Goodness-of-fit parameter for all reflections included in the refinement	1.393
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.	1551081.cif