Crystallography Open Database

Information card for entry 2312153

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Structure parameters

Chemical name	1,2,5-Tellurodiazole-3,4-dicarbonitrile tetraphenylphosphonium chloride
Formula	C28 H20 Cl N4 P Te
Calculated formula	C28 H20 Cl N4 P Te
SMILES	[Te]1(Cl)N=C(C#N)C(=N1)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	<sup>77</sup>Se and <sup>125</sup>Te solid-state NMR and X-ray diffraction structural study of chalcogen-bonded 3,4-dicyano-1,2,5-chalcogenodiazole cocrystals.
Authors of publication	Nag, Tamali; Ovens, Jeffrey S.; Bryce, David L.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2022
Journal volume	78
Journal issue	Pt 10
Pages of publication	517 - 523
a	18.2538 ± 0.0005 Å
b	7.3008 ± 0.0002 Å
c	20.0497 ± 0.0005 Å
α	90°
β	106.867 ± 0.002°
γ	90°
Cell volume	2557.02 ± 0.12 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 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	0.0389
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
285196 (current)	2023-07-13	cif/ hkl/ Adding structures of 2312153, 2312154, 2312155 via cif-deposit CGI script.	2312153.cif 2312153.hkl