Crystallography Open Database

Information card for entry 7126121

Preview

Coordinates	7126121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H21 Bi Br6 Cl3 N3
Calculated formula	C6 H21 Bi Br6 Cl3 N3
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	24.29 ± 0.002 Å
b	8.274 ± 0.0007 Å
c	12.4821 ± 0.0009 Å
α	90°
β	108.894 ± 0.007°
γ	90°
Cell volume	2373.4 ± 0.3 Å³
Cell temperature	420 ± 2 K
Ambient diffraction temperature	420 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1209
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1672
Weighted residual factors for all reflections included in the refinement	0.1969
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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