Crystallography Open Database

Information card for entry 7060957

Preview

Coordinates	7060957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Bi Br5 N2
Calculated formula	C18 H18 Bi Br5 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	12.89 ± 0.002 Å
b	12.89 ± 0.002 Å
c	13.861 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2303 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	79
Hermann-Mauguin space group symbol	I 4
Hall space group symbol	I 4
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0641
Weighted residual factors for all reflections included in the refinement	0.0657
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7060957.cif
269234	2021-09-22	cif/ Adding structures of 7060957, 7060958, 7060959, 7060960 via cif-deposit CGI script.	7060957.cif