Crystallography Open Database

Information card for entry 2311700

Preview

Coordinates	2311700.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TW-10-15 1,8-di(iodoethynyl)anthracene, 1,2-bis(4-pyridyl)ethylene
Formula	C30 H18 I2 N2
Calculated formula	C30 H18 I2 N2
SMILES	c12c3cccc1cc1cccc(c1c2)C#C[I][n]1ccc(cc1)C=Cc1cc[n]([I]C#C3)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	14.4231 ± 0.0012 Å
b	13.6011 ± 0.0011 Å
c	13.4798 ± 0.001 Å
α	90°
β	109.397 ± 0.003°
γ	90°
Cell volume	2494.2 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0949
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
246088 (current)	2019-12-26	cif/ Adding structures of 2311696, 2311697, 2311698, 2311699, 2311700 via cif-deposit CGI script.	2311700.cif