Crystallography Open Database

Information card for entry 7717126

Preview

Coordinates	7717126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 Br Mn N O3 P
Calculated formula	C28 H22 Br Mn N O3 P
Title of publication	Pb6Ba3Si2S8I10: A new thiohalide with a quasi-two-dimensional structure and wide band gap
Authors of publication	Zhao, Wang; Zhou, Jiazheng; Wang, Linan; Jin, Wenqi; Kong, Yingying; Chu, Yu; Li, Junjie
Journal of publication	Dalton Transactions
Year of publication	2024
a	7.8512 ± 0.0002 Å
b	11.7945 ± 0.0002 Å
c	16.0581 ± 0.0004 Å
α	75.192 ± 0.001°
β	84.248 ± 0.001°
γ	84.835 ± 0.001°
Cell volume	1427.16 ± 0.06 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0554
Weighted residual factors for all reflections included in the refinement	0.0566
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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