Crystallography Open Database

Information card for entry 7247566

Preview

Coordinates	7247566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As Br2 La3 S5
Calculated formula	As Br2 La3 S5
Title of publication	Visualizing the alignment of lone pair electrons in La3AsS5Br2 and La5As2S9Cl3 to form an acentric or centrosymmetric structure
Authors of publication	Cicirello, Andrea; Swindle, Andrew; Wang, Jian
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	45
Pages of publication	6354 - 6360
a	22.3092 ± 0.0014 Å
b	7.1387 ± 0.0005 Å
c	7.1638 ± 0.0005 Å
α	90°
β	98.471 ± 0.002°
γ	90°
Cell volume	1128.45 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	0.832
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288811 (current)	2024-01-06	cif/ Updating files of 7247566, 7247567 Original log message: Adding full bibliography for 7247566--7247567.cif.	7247566.cif
287080	2023-10-24	cif/ Adding structures of 7247566, 7247567 via cif-deposit CGI script.	7247566.cif