Crystallography Open Database

Information card for entry 7239799

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Structure parameters

Formula	C8 H7 N Te
Calculated formula	C8 H7 N Te
Title of publication	Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy.
Authors of publication	Kumar, Vijith; Xu, Yijue; Leroy, César; Bryce, David L.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	7
Pages of publication	3817 - 3824
a	6.031 ± 0.004 Å
b	16.042 ± 0.011 Å
c	8.787 ± 0.007 Å
α	90°
β	95.82 ± 0.02°
γ	90°
Cell volume	845.8 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0241
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.0424
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7239799.cif
249055	2020-03-05	cif/ Updating files of 7239797, 7239798, 7239799 Original log message: Adding full bibliography for 7239797--7239799.cif.	7239799.cif
247077	2020-01-22	cif/ Adding structures of 7239797, 7239798, 7239799 via cif-deposit CGI script.	7239799.cif