Crystallography Open Database

Information card for entry 4003959

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Coordinates	4003959.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Heptylammonium Methylammonium Lead Bromide
Formula	C15 H39 Br7 N3 Pb2
Calculated formula	C15 H39 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	49.493 ± 0.0015 Å
b	8.3269 ± 0.0002 Å
c	8.3253 ± 0.0002 Å
α	90°
β	90.008 ± 0.002°
γ	90°
Cell volume	3431.05 ± 0.16 Å³
Cell temperature	296.99 ± 0.11 K
Ambient diffraction temperature	296.99 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	0.1035
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1604
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for significantly intense reflections	2.92
Goodness-of-fit parameter for all reflections included in the refinement	2.21
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
266694 (current)	2021-06-26	cif/ Adding structures of 4003959 via cif-deposit CGI script.	4003959.cif