Crystallography Open Database

Information card for entry 4002678

Preview

Coordinates	4002678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H14 Cl4 F2 N2 Pb
Calculated formula	C4 H14 Cl4 F2 N2 Pb
SMILES	C(CF)[NH3+].Cl[Pb](Cl)([Cl-])[Cl-].C(CF)[NH3+]
Title of publication	Toward Fluorinated Spacers for MAPI-Derived Hybrid Perovskites: Synthesis, Characterization, and Phase Transitions of (FC2H4NH3)2PbCl4
Authors of publication	Lermer, Claudia; Birkhold, Susanne T.; Moudrakovski, Igor L.; Mayer, Peter; Schoop, Leslie M.; Schmidt-Mende, Lukas; Lotsch, Bettina V.
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	18
Pages of publication	6560
a	7.7059 ± 0.0003 Å
b	18.4574 ± 0.0007 Å
c	8.7525 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1244.88 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0184
Residual factor for significantly intense reflections	0.0115
Weighted residual factors for significantly intense reflections	0.0232
Weighted residual factors for all reflections included in the refinement	0.025
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
186902 (current)	2016-10-04	cif/ Adding structures of 4002678, 4002679 via cif-deposit CGI script.	4002678.cif