Crystallography Open Database

Information card for entry 4514572

Preview

Coordinates	4514572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H8 I N S
Calculated formula	C2 H8 I N S
SMILES	C(C[NH3+])S.[I-]
Title of publication	Enhanced Stability and Band Gap Tuning of α-[HC(NH<sub>2</sub>)<sub>2</sub>]PbI<sub>3</sub> Hybrid Perovskite by Large Cation Integration.
Authors of publication	Leblanc, Antonin; Mercier, Nicolas; Allain, Magali; Dittmer, Jens; Pauporté, Thierry; Fernandez, Vincent; Boucher, Florent; Kepenekian, Mikael; Katan, Claudine
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	23
Pages of publication	20743 - 20751
a	7.4572 ± 0.0007 Å
b	9.0772 ± 0.001 Å
c	9.3799 ± 0.0012 Å
α	90°
β	102.675 ± 0.012°
γ	90°
Cell volume	619.46 ± 0.12 Å³
Cell temperature	150.1 ± 0.5 K
Ambient diffraction temperature	150 ± 0.5 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0769
Weighted residual factors for significantly intense reflections	0.2163
Weighted residual factors for all reflections included in the refinement	0.2184
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219756 (current)	2019-10-28	cif/ Adding structures of 4514571, 4514572 via cif-deposit CGI script.	4514572.cif