Crystallography Open Database

Information card for entry 7711261

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Coordinates	7711261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H28 I3 N O6 Pb
Calculated formula	C12 H28 I3 N O6 Pb
Title of publication	Two-step thermotropic phase transition and dielectric relaxation in 1D supramolecular lead iodide perovskite [NH4@18-crown ether]PbI3
Authors of publication	Xie, Yu-Xin; Yuan, Guo-Jun; Miao, Ji-Bin; Luan, Ye-Ting; Li, Li; Chen, Hong; Ren, Xiaoming
Journal of publication	Dalton Transactions
Year of publication	2022
a	15.9465 ± 0.0006 Å
b	8.6266 ± 0.0003 Å
c	16.7569 ± 0.0007 Å
α	90°
β	97.919 ± 0.001°
γ	90°
Cell volume	2283.17 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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