Crystallography Open Database

Information card for entry 7225892

Preview

Coordinates	7225892.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1-benzyl-3-iodopyridinium hexafluorophosphate
Formula	C12 H11 F6 I N P
Calculated formula	C12 H11 F6 I N P
SMILES	Ic1c[n+](ccc1)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Novel hydrogen- and halogen-bonding anion receptors based on 3-iodopyridinium units
Authors of publication	Amendola, Valeria; Bergamaschi, Greta; Boiocchi, Massimo; Fusco, Nadia; La Rocca, Mario Vincenzo; Linati, Laura; Lo Presti, Eliana; Mella, Massimo; Metrangolo, Pierangelo; Miljkovic, Ana
Journal of publication	RSC Adv.
Year of publication	2016
a	10.2557 ± 0.001 Å
b	9.723 ± 0.0018 Å
c	15.285 ± 0.0014 Å
α	90°
β	96.674 ± 0.009°
γ	90°
Cell volume	1513.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0874
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1538
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
184385 (current)	2016-07-12	cif/ Adding structures of 7225892, 7225893, 7225894, 7225895 via cif-deposit CGI script.	7225892.cif