Crystallography Open Database

Information card for entry 4002679

Preview

Coordinates	4002679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H14 Br3 F N2 O Pb
Calculated formula	C5 H14 Br3 F N2 O Pb
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	4.4434 ± 0.0002 Å
b	11.2688 ± 0.0006 Å
c	13.7677 ± 0.0007 Å
α	83.8913 ± 0.0014°
β	81.48 ± 0.0017°
γ	83.1354 ± 0.0017°
Cell volume	674.11 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0498
Weighted residual factors for all reflections included in the refinement	0.0523
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4002679.cif