Crystallography Open Database

Information card for entry 7225893

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Structure parameters

Common name	bis(1-benzyl-3-iodopyridinium iodide)
Formula	C12 H11 I2 N
Calculated formula	C12 H11 I2 N
SMILES	Ic1c[n+](ccc1)Cc1ccccc1.[I-]
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	7.526 ± 0.003 Å
b	11.789 ± 0.004 Å
c	30.882 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2740 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c 21 b
Hall space group symbol	P -2bc -2c
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	7225893.cif
193656	2017-03-04	cif/7: Fixing Z values and formulae	7225893.cif
184385	2016-07-12	cif/ Adding structures of 7225892, 7225893, 7225894, 7225895 via cif-deposit CGI script.	7225893.cif