Crystallography Open Database

Information card for entry 7060958

Preview

Coordinates	7060958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 I6 N2
Calculated formula	C18 H18 I6 N2
Title of publication	Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2(XK)]2[Bi2Br10−xIx]
Authors of publication	Kotov, Vitalii Yu.; Buikin, Pert A.; Ilyukhin, Andrey B.; Korlyukov, Alexander A.; Dorovatovskii, Pavel V.
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	39
Pages of publication	18349 - 18357
a	9.3297 ± 0.0002 Å
b	8.3343 ± 0.0002 Å
c	16.1878 ± 0.0003 Å
α	90°
β	94.176 ± 0.001°
γ	90°
Cell volume	1255.37 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0235
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
270486 (current)	2021-11-06	cif/ Updating files of 7060957, 7060958, 7060959, 7060960 Original log message: Adding full bibliography for 7060957--7060960.cif.	7060958.cif
269234	2021-09-22	cif/ Adding structures of 7060957, 7060958, 7060959, 7060960 via cif-deposit CGI script.	7060958.cif