Crystallography Open Database

Information card for entry 7125664

Preview

Coordinates	7125664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H76 K2 N6 O14 Te3
Calculated formula	C50 H76 K2 N6 O14 Te3
Title of publication	Bis(2,1,3-benzotelluradiazolidyl)2,1,3-benzotelluradiazole: a pair of radical anions coupled by TeN chalcogen bonding.
Authors of publication	Puskarevsky, Nikolay A.; Smolentsev, Anton I.; Dmitriev, Alexey A.; Vargas-Baca, Ignacio; Gritsan, Nina P.; Beckmann, Jens; Zibarev, Andrey V.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	7
Pages of publication	1113 - 1116
a	24.4967 ± 0.0008 Å
b	14.9469 ± 0.0005 Å
c	32.9263 ± 0.0009 Å
α	90°
β	95.346 ± 0.001°
γ	90°
Cell volume	12003.5 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
247610 (current)	2020-02-04	cif/ Updating files of 7125664 Original log message: Adding full bibliography for 7125664.cif.	7125664.cif
245290	2019-12-18	cif/ Adding structures of 7125664 via cif-deposit CGI script.	7125664.cif