Crystallography Open Database

Information card for entry 4003376

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Coordinates	4003376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 I8 N2 O2 Pb3
Calculated formula	C6 H17.5 I8 N2 O2 Pb3
Title of publication	Solution Processing of Methylammonium Lead Iodide Perovskite from γ-Butyrolactone: Crystallization Mediated by Solvation Equilibrium
Authors of publication	Fateev, Sergey A.; Petrov, Andrey A.; Khrustalev, Victor N.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Goodilin, Eugene A.; Tarasov, Alexey B.
Journal of publication	Chemistry of Materials
Year of publication	2018
Journal volume	30
Journal issue	15
Pages of publication	5237
a	21.822 ± 0.004 Å
b	4.5979 ± 0.0009 Å
c	16.653 ± 0.003 Å
α	90°
β	101.8 ± 0.03°
γ	90°
Cell volume	1635.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.11
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.1989
Weighted residual factors for all reflections included in the refinement	0.2224
Goodness-of-fit parameter for all reflections included in the refinement	0.887
Diffraction radiation wavelength	0.9699 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231550 (current)	2019-11-22	cif/ Adding structures of 4003376 via cif-deposit CGI script.	4003376.cif