Crystallography Open Database

Information card for entry 4003961

Preview

Coordinates	4003961.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Octylammonium Methylammonium Lead Bromide
Formula	C17 H46 Br7 N3 Pb2
Calculated formula	C17 H46 Br7 N3 Pb2
Title of publication	Shedding Light on the Stability and Structure‒Property Relationships of Two-Dimensional Hybrid Lead Bromide Perovskites
Authors of publication	Vasileiadou, Eugenia S.; Hadar, Ido; Kepenekian, Mikaël; Even, Jacky; Tu, Qing; Malliakas, Christos D.; Friedrich, Daniel; Spanopoulos, Ioannis; Hoffman, Justin M.; Dravid, Vinayak P.; Kanatzidis, Mercouri G.
Journal of publication	Chemistry of Materials
Year of publication	2021
a	52.952 ± 0.005 Å
b	8.3232 ± 0.0007 Å
c	8.3225 ± 0.0007 Å
α	90°
β	90.01 ± 0.002°
γ	90°
Cell volume	3668 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.149
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.1936
Weighted residual factors for all reflections included in the refinement	0.2333
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
266696 (current)	2021-06-26	cif/ Adding structures of 4003961 via cif-deposit CGI script.	4003961.cif