Crystallography Open Database

Information card for entry 7126119

Preview

Coordinates	7126119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 Bi Cl3 I6 N3
Calculated formula	C6 Bi Cl3 I6 N3
SMILES	[Bi](I)([I-])([I-])([I-])(I)I.ClCC[NH3+].ClCC[NH3+].ClCC[NH3+]
Title of publication	Halogen substitution regulates the phase transition temperature and band gap of semiconductor compounds.
Authors of publication	Li, Hui-Hui; Wang, Chang-Feng; Wu, Ya-Xing; Jiang, Fan; Shi, Chao; Ye, Heng-Yun; Zhang, Yi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	11
Pages of publication	1697 - 1700
a	8.5701 ± 0.0001 Å
b	12.4903 ± 0.0002 Å
c	12.9228 ± 0.0002 Å
α	103.943 ± 0.001°
β	108.815 ± 0.001°
γ	93.035 ± 0.001°
Cell volume	1257.88 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
248736 (current)	2020-03-04	cif/ Adding structures of 7126111, 7126112, 7126113, 7126114, 7126115, 7126116, 7126117, 7126118, 7126119, 7126120, 7126121 via cif-deposit CGI script.	7126119.cif