Crystallography Open Database

Information card for entry 4133057

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Coordinates	4133057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 I3 N Pb
Calculated formula	C4.0002 H12.0006 I3 N Pb
Title of publication	A Room-Temperature Hybrid Lead Iodide Perovskite Ferroelectric.
Authors of publication	Hua, Xiu-Ni; Liao, Wei-Qiang; Tang, Yuan-Yuan; Li, Peng-Fei; Shi, Ping-Ping; Zhao, Dewei; Xiong, Ren-Gen
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	38
Pages of publication	12296 - 12302
a	9.8122 ± 0.0002 Å
b	9.8122 ± 0.0002 Å
c	7.9417 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	662.18 ± 0.03 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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