Crystallography Open Database

Information card for entry 4003962

Preview

Coordinates	4003962.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Octylammonium Methylammonium Lead iodide
Formula	C17 H46 I7 N3 Pb2
Calculated formula	C17 H46 I7 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	50.4324 ± 0.0003 Å
b	8.972 ± 0.0004 Å
c	8.8421 Å
α	90°
β	97.639°
γ	90°
Cell volume	3965.36 ± 0.18 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.1315
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for significantly intense reflections	4.06
Goodness-of-fit parameter for all reflections included in the refinement	2.96
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71359 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266697 (current)	2021-06-26	cif/ Adding structures of 4003962 via cif-deposit CGI script.	4003962.cif