Crystallography Open Database

Information card for entry 7250167

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Coordinates	7250167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H14 I3 K N2
Calculated formula	C6 H14 I3 K N2
Title of publication	Structures and band gaps of lead-free dabconium-containing hybrid alkali-metal halide perovskites
Authors of publication	van der Poll, Hendrik J.; Erasmus, Rudolph; Rademeyer, Melanie
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	16
Pages of publication	2545 - 2558
a	9.6698 ± 0.0007 Å
b	9.6698 ± 0.0007 Å
c	12.2899 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	995.21 ± 0.13 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	155
Hermann-Mauguin space group symbol	R 3 2 :H
Hall space group symbol	R 3 2"
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.296
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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