Crystallography Open Database

Information card for entry 8000467

Preview

Coordinates	8000467.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis[4-(Trifluoromethyl)benzylammonium] Lead(II) Tetraiodide; [4-(Trifluoromethyl)benzylammonium]2PbI4
Chemical name	Bis{[4-(Trifluoromethyl)phenyl]methanammonium} Lead(II) Tetraiodide
Formula	C16 H18 F6 I4 N2 Pb
Calculated formula	C16 H18 F6 I4 N2 Pb
Title of publication	Structural Distortion and Bandgap Increase of Two-Dimensional Perovskites Induced by Trifluoromethyl Substitution on Spacer Cations.
Authors of publication	Wang, Pei-Xi; Najarian, Amin Morteza; Hao, Zhaomin; Johnston, Andrew; Voznyy, Oleksandr; Hoogland, Sjoerd; Sargent, Edward H.
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Journal volume	11
Journal issue	23
Pages of publication	10144 - 10149
a	18.1441 ± 0.0013 Å
b	8.418 ± 0.0005 Å
c	8.6907 ± 0.0006 Å
α	90°
β	98.909 ± 0.002°
γ	90°
Cell volume	1311.38 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0443
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
259531 (current)	2020-12-04	cif/ Updating files of 8000467 Original log message: Adding full bibliography for 8000467.cif.	8000467.cif
259154	2020-11-17	cif/ Adding structures of 8000467 via cif-deposit CGI script.	8000467.cif