Crystallography Open Database

Information card for entry 4134116

Preview

Coordinates	4134116.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,3,5,6-tetramethylpyrazine / 1,4-diiodotetrafluorobenzene
Chemical name	2,3,5,6-tetramethylpyrazine / 1,4-diiodotetrafluorobenzene
Formula	C14 H12 F4 I2 N2
Calculated formula	C14 H12 F4 I2 N2
SMILES	c1(c(F)c(c(c(c1F)F)I)F)I.n1c(c(C)nc(c1C)C)C
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	11.0573 ± 0.0004 Å
b	5.7031 ± 0.0002 Å
c	14.0136 ± 0.0006 Å
α	90°
β	106.908 ± 0.003°
γ	90°
Cell volume	845.51 ± 0.06 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.0586
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1
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
247494 (current)	2020-02-04	cif/ Adding structures of 4134116 via cif-deposit CGI script.	4134116.cif