Crystallography Open Database

Information card for entry 2311697

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Structure parameters

Formula	C38 H24 I2 N8
Calculated formula	C38 H24 I2 N8
SMILES	c1(c2cc3c(cccc3cc2ccc1)C#CI)C#CI.c1cnccc1/N=N/c1ccncc1.n1ccc(/N=N/c2ccncc2)cc1
Title of publication	A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.
Authors of publication	Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2017
Journal volume	73
Journal issue	Pt 2
Pages of publication	163 - 167
a	16.0411 ± 0.0011 Å
b	22.6435 ± 0.0011 Å
c	9.6728 ± 0.0007 Å
α	90°
β	102.322 ± 0.007°
γ	90°
Cell volume	3432.5 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
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	0.0671
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0808
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311697.cif
246088	2019-12-26	cif/ Adding structures of 2311696, 2311697, 2311698, 2311699, 2311700 via cif-deposit CGI script.	2311697.cif