Crystallography Open Database

Information card for entry 4134820

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Coordinates	4134820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H22 Br7 N3 Pb2
Calculated formula	C7 H22 Br7 N3 Pb2
Title of publication	Organic Cation Alloying on Intralayer A and Interlayer A' sites in 2D Hybrid Dion-Jacobson Lead Bromide Perovskites (A')(A)Pb<sub>2</sub>Br<sub>7</sub>.
Authors of publication	Mao, Lingling; Guo, Peijun; Kepenekian, Mikaël; Spanopoulos, Ioannis; He, Yihui; Katan, Claudine; Even, Jacky; Schaller, Richard D.; Seshadri, Ram; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	33.2368 ± 0.0017 Å
b	8.3841 ± 0.0005 Å
c	8.3801 ± 0.0004 Å
α	90°
β	104.599 ± 0.002°
γ	90°
Cell volume	2259.8 ± 0.2 Å³
Cell temperature	293 ± 2 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	0.0718
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1509
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
251237 (current)	2020-04-28	cif/ Adding structures of 4134820 via cif-deposit CGI script.	4134820.cif