Crystallography Open Database

Information card for entry 2311699

Preview

Coordinates	2311699.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	TW-10-14 1,8-di(iodoethynyl)anthracene, 1,2-bis(4-pyridyl)ethane
Formula	C30 H20 I2 N2
Calculated formula	C30 H20 I2 N2
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	9.5153 ± 0.0016 Å
b	9.6261 ± 0.0016 Å
c	14.368 ± 0.003 Å
α	96.346 ± 0.005°
β	93.215 ± 0.005°
γ	103.295 ± 0.004°
Cell volume	1268.4 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	2311699.cif