Crystallography Open Database

Information card for entry 8000504

Preview

Coordinates	8000504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3.2 H8 Br1.2 N0.4 O0.4 Pb0.4
Calculated formula	C5.2 Br1.2 Pb0.4
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	9.556 ± 0.004 Å
b	9.556 ± 0.004 Å
c	7.9 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	624.8 ± 0.4 Å³
Cell temperature	473 ± 2 K
Ambient diffraction temperature	473 ± 2 K
Number of distinct elements	6
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.4816
Residual factor for significantly intense reflections	0.3061
Weighted residual factors for significantly intense reflections	0.301
Weighted residual factors for all reflections included in the refinement	0.3588
Goodness-of-fit parameter for all reflections included in the refinement	1.273
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.	8000504.cif
265559	2021-05-28	cif/ Adding structures of 8000504 via cif-deposit CGI script.	8000504.cif