Crystallography Open Database

Information card for entry 7246720

Preview

Coordinates	7246720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H7 Br I3 N O
Calculated formula	C5 H7 Br I3 N O
SMILES	I[I-]I.O.[nH+]1ccc(Br)cc1
Title of publication	Bandgap modification in 0D tellurium iodide perovskite derivatives via incorporation of polyiodide species
Authors of publication	Walusiak, Benjamin W.; Raghavan, Adharsh; Cahill, Christopher L.
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	20
Pages of publication	13477 - 13492
a	22.6882 ± 0.0007 Å
b	7.0484 ± 0.0002 Å
c	15.6003 ± 0.0005 Å
α	90°
β	101.865 ± 0.001°
γ	90°
Cell volume	2441.43 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.037
Weighted residual factors for all reflections included in the refinement	0.0399
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
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
282977 (current)	2023-05-04	cif/ Adding structures of 7246717, 7246718, 7246719, 7246720, 7246721, 7246722, 7246723, 7246724, 7246725, 7246726 via cif-deposit CGI script.	7246720.cif