Crystallography Open Database

Information card for entry 4100557

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Coordinates	4100557.cif
External links	ChemSpider

Structure parameters

Formula	C30 H24 F12 I4 N Na O6
Calculated formula	C30 H24 F12 I4 N Na O6
SMILES	Ic1c(F)c(F)c(OCCOCCN(CCOCCOc2c(F)c(F)c(I)c(F)c2F)CCOCCOc2c(F)c(F)c(I)c(F)c2F)c(F)c1F.[I-].[Na+]
Title of publication	A Halogen Bonding-Based Heteroditopic Receptor for Alkali Metal Halides
Authors of publication	Andrea Mele; Pierangelo Metrangolo; Hannes Neukirch; Tullio Pilati; Giuseppe Resnati
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
a	13.0577 ± 0.0012 Å
b	13.3559 ± 0.0014 Å
c	22.142 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3861.5 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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