Crystallography Open Database

Information card for entry 4134115

Preview

Coordinates	4134115.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	acr-tfib 2/1
Chemical name	acridine-tetrafluoro-1,4-dioodobenzene 2/1
Formula	C32 H18 F4 I2 N2
Calculated formula	C32 H18 F4 I2 N2
SMILES	c12ccccc1cc1c(n2)cccc1.Ic1c(F)c(F)c(I)c(F)c1F.c12ccccc1cc1ccccc1n2
Title of publication	Supramolecular Modulation of Hybrid Perovskite Solar Cells via Bifunctional Halogen Bonding Revealed by Two-Dimensional <sup>19</sup>F Solid-State NMR Spectroscopy.
Authors of publication	Ruiz-Preciado, Marco A; Kubicki, Dominik J.; Hofstetter, Albert; McGovern, Lucie; Futscher, Moritz H.; Ummadisingu, Amita; Gershoni-Poranne, Renana; Zakeeruddin, Shaik M.; Ehrler, Bruno; Emsley, Lyndon; Milić, Jovana V; Grätzel, Michael
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	3
Pages of publication	1645 - 1654
a	10.4907 ± 0.0002 Å
b	5.5679 ± 0.0001 Å
c	23.0787 ± 0.0004 Å
α	90°
β	90.765 ± 0.001°
γ	90°
Cell volume	1347.93 ± 0.04 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 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	0.0514
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.214
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
247493 (current)	2020-02-04	cif/ Adding structures of 4134115 via cif-deposit CGI script.	4134115.cif