Crystallography Open Database

Information card for entry 4345115

Preview

Coordinates	4345115.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Guanidinium Tin Iodide
Formula	C H6 I3 N3 Sn
Calculated formula	C H6 I3 N3 Sn
SMILES	C(=[NH2+])(N)N.C(=[NH2+])(N)N.[I]1[Sn]2[I][Sn]1[I]2.[Sn](I)([I-])(I)(I)([I-])I.C(=[NH2+])(N)N
Title of publication	Structure-Band Gap Relationships in Hexagonal Polytypes and Low-Dimensional Structures of Hybrid Tin Iodide Perovskites.
Authors of publication	Stoumpos, Constantinos C.; Mao, Lingling; Malliakas, Christos D.; Kanatzidis, Mercouri G.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	1
Pages of publication	56 - 73
a	9.3309 ± 0.0003 Å
b	9.3309 ± 0.0003 Å
c	21.546 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	1624.59 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.181
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191262 (current)	2017-02-04	cif/ Adding structures of 4345114, 4345115 via cif-deposit CGI script.	4345115.cif