Crystallography Open Database

Information card for entry 7717590

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Coordinates	7717590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 Br2.01 I0.99 N Pb
Calculated formula	C2.0004 Br2.01 I0.99 N0.9996 Pb
Title of publication	Fine tuning of optical band gap in mixed halide aziridinium lead perovskites
Authors of publication	Kucheriv, Olesia I.; Haleliuk, Dmytro A.; Shova, Sergiu; Gural'skiy, Il'ya A.
Journal of publication	Dalton Transactions
Year of publication	2024
a	6.0891 ± 0.0002 Å
b	6.0891 ± 0.0002 Å
c	6.0891 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	225.766 ± 0.013 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	221
Hermann-Mauguin space group symbol	P m -3 m
Hall space group symbol	-P 4 2 3
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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