Crystallography Open Database

Information card for entry 7225895

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Structure parameters

Common name	1,3,5-tris(3-iodo-1-pyridiniomethyl)-2,4,6-trimethylbenzene bromide hexafluorophosphate
Formula	C27 H27 Br F12 I3 N3 P2
Calculated formula	C27 H27 Br F12 I3 N3 P2
SMILES	c1(c(c(c(c(c1C)C[n+]1cc(ccc1)I)C)C[n+]1cc(ccc1)I)C)C[n+]1cc(ccc1)I.[Br-].[P](F)(F)(F)(F)(F)[F-].[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	24.1628 ± 0.0019 Å
b	11.4413 ± 0.0009 Å
c	27.559 ± 0.002 Å
α	90°
β	97.9772 ± 0.0014°
γ	90°
Cell volume	7545.1 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.092
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1877
Weighted residual factors for all reflections included in the refinement	0.2127
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225895.cif
184385	2016-07-12	cif/ Adding structures of 7225892, 7225893, 7225894, 7225895 via cif-deposit CGI script.	7225895.cif