Crystallography Open Database

Information card for entry 8000503

Preview

Coordinates	8000503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 Br3 N O Pb
Calculated formula	C4 H12 Br3 N O Pb
Title of publication	A Photoluminescent Lead Bromide Hybrid Perovskite Molecular Ferroelastic Semiconductor with Sequential High-<i>T</i><sub>c</sub> Phase Transitions.
Authors of publication	Huang, Xue-Qin; Zhang, Hua; Wang, Fang; Gan, Tian; Xu, Zhe-Kun; Wang, Zhong-Xia
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Journal volume	12
Journal issue	21
Pages of publication	5221 - 5227
a	10.3827 ± 0.0007 Å
b	14.8485 ± 0.0012 Å
c	7.6353 ± 0.0005 Å
α	90°
β	95.432 ± 0.007°
γ	90°
Cell volume	1171.83 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1507
Weighted residual factors for all reflections included in the refinement	0.161
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
265767 (current)	2021-06-04	cif/ Updating files of 8000502, 8000503, 8000504 Original log message: Adding full bibliography for 8000502--8000504.cif.	8000503.cif
265558	2021-05-28	cif/ Adding structures of 8000503 via cif-deposit CGI script.	8000503.cif