Crystallography Open Database

Information card for entry 4003963

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Coordinates	4003963.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hexylammonium Methylammonium Lead Bromide
Formula	C13 H34 Br7 N3 Pb2
Calculated formula	C13 H36 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	48.559 Å
b	8.328 Å
c	8.325 Å
α	90°
β	90.05°
γ	90°
Cell volume	3366.62 Å³
Cell temperature	322.99 ± 0.14 K
Ambient diffraction temperature	322.99 ± 0.14 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.113
Residual factor for significantly intense reflections	0.0884
Weighted residual factors for significantly intense reflections	0.2669
Weighted residual factors for all reflections included in the refinement	0.2932
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
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
266698 (current)	2021-06-26	cif/ Adding structures of 4003963 via cif-deposit CGI script.	4003963.cif