Crystallography Open Database

Information card for entry 7242361

Preview

Coordinates	7242361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 Li2 N10 O4
Calculated formula	C34 H24 Li2 N10 O4
SMILES	[OH2][Li]2([OH2])N=C=C(c3nc(c(c(c3C#N)C#N)C)c3ccccc3)C#[N][Li]([OH2])([OH2])N=C=C(c3nc(c(c(c3C#N)C#N)C)c3ccccc3)C#[N]2
Title of publication	Alkali metal salts of a tetracyanopyridine (TCPy) derivative: structure characterization and luminescence properties
Authors of publication	Chunikhin, Sergey S.; Ershov, Oleg V.; Yatsenko, Alexandr V.; Tafeenko, Viktor A.; Dmitrieva, Natalia E.; Ievlev, Mikhail Yu.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	15
Pages of publication	2816 - 2824
a	10.3684 ± 0.0005 Å
b	11.7212 ± 0.0006 Å
c	13.6653 ± 0.0007 Å
α	96.048 ± 0.004°
β	93.197 ± 0.005°
γ	97.803 ± 0.005°
Cell volume	1632.07 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.113
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1859
Goodness-of-fit parameter for all reflections included in the refinement	0.851
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7242361.cif
265980	2021-06-05	cif/ Updating files of 7242361, 7242362, 7242363, 7242364, 7242365 Original log message: Adding full bibliography for 7242361--7242365.cif.	7242361.cif
262900	2021-03-09	cif/ Adding structures of 7242361, 7242362, 7242363, 7242364, 7242365 via cif-deposit CGI script.	7242361.cif