Crystallography Open Database

Information card for entry 1551487

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Structure parameters

Formula	C22 H20 F4 I2 N6 O2
Calculated formula	C22 H20 F4 I2 N6 O2
SMILES	c1ccc(cn1)NC(=O)NCCCCNC(=O)Nc1cccnc1.c1(c(F)c(c(c(c1F)F)I)F)I
Title of publication	Halogen-bonding-triggered supramolecular gel formation
Authors of publication	Lorenzo Meazza; Jonathan A. Foster; Katharina Fucke; Pierangelo Metrangolo; Giuseppe Resnati; Jonathan W. Steed
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	5
Pages of publication	42 - 47
a	4.6214 ± 0.0007 Å
b	9.4623 ± 0.0015 Å
c	28.332 ± 0.005 Å
α	90°
β	91.188 ± 0.003°
γ	90°
Cell volume	1238.7 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.051855
Residual factor for significantly intense reflections	0.043799
Weighted residual factors for all reflections included in the refinement	0.070696
Goodness-of-fit parameter for all reflections included in the refinement	1.28163
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551487.cif
216059	2019-06-18	cif/ Adding structures of 1551487 via cif-deposit CGI script.	1551487.cif