Crystallography Open Database

Information card for entry 7060959

Preview

Coordinates	7060959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H39 Bi I9 N3
Calculated formula	C39 H39 Bi I9 N3
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	9.66 ± 0.0019 Å
b	11.24 ± 0.002 Å
c	12.28 ± 0.002 Å
α	100.32 ± 0.03°
β	90.33 ± 0.03°
γ	113.41 ± 0.03°
Cell volume	1199.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0319
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.79312 Å
Diffraction radiation type	synchrotron
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.	7060959.cif
269234	2021-09-22	cif/ Adding structures of 7060957, 7060958, 7060959, 7060960 via cif-deposit CGI script.	7060959.cif