Crystallography Open Database

Information card for entry 4509823

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Structure parameters

Formula	C24 H24 Br2 I2 N2 O2
Calculated formula	C24 H24 Br2 I2 N2 O2
SMILES	c1(ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](Cc2ccc(cc2)I)cc1)I.O.[Br-].O.[Br-]
Title of publication	Interplay between Halogen/Hydrogen Bonding and Electrostatic Interactions in 1,1′-Bis(4-iodobenzyl)-4,4′-bipyridine-1,1′-diium Salts
Authors of publication	García, Marcos D.; Blanco, Víctor; Platas-Iglesias, Carlos; Peinador, Carlos; Quintela, José M.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	12
Pages of publication	5009
a	8.8044 ± 0.0002 Å
b	18.017 ± 0.0005 Å
c	8.9314 ± 0.0003 Å
α	90°
β	117.005 ± 0.001°
γ	90°
Cell volume	1262.3 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0202
Residual factor for significantly intense reflections	0.0176
Weighted residual factors for significantly intense reflections	0.0411
Weighted residual factors for all reflections included in the refinement	0.0421
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509823.cif
179634	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509823.cif
97513	2014-01-29	cif/ Adding structures of 4509822, 4509823, 4509824, 4509825 via cif-deposit CGI script.	4509823.cif