Crystallography Open Database

Information card for entry 1547219

Preview

Coordinates	1547219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H26 I8 N4 O2 Pb3
Calculated formula	C8 H26 I8 N4 O2 Pb3
SMILES	[Pb+2].[Pb+2].[Pb+2].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[I-].[NH3+]C.[NH3+]C.O=CN(C)C.O=CN(C)C
Title of publication	Crystal Structure of DMF-Intermediate Phases Uncovers the Link Between CH3NH3PbI3 Morphology and Precursor Stoichiometry
Authors of publication	Petrov, Andrey A.; Sokolova, Iuliia P.; Belich, Nikolai A.; Peters, Georgy S.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.; Petrov, Andrey V.; Grätzel, Michael; Goodilin, Eugene A.; Tarasov, Alexey B.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2017
Journal volume	121
Journal issue	38
Pages of publication	20739
a	17.165 ± 0.004 Å
b	21.955 ± 0.004 Å
c	4.5549 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1716.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor for all reflections	0.1193
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.1908
Weighted residual factors for all reflections included in the refinement	0.2082
Goodness-of-fit parameter for all reflections included in the refinement	0.914
Diffraction radiation wavelength	0.9699 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201751 (current)	2017-10-05	cif/ Updating files of 1547218, 1547219, 1547220 Original log message: Adding full bibliography for 1547218--1547220.cif.	1547219.cif
200987	2017-09-19	cif/ Adding structures of 1547219 via cif-deposit CGI script.	1547219.cif