Crystallography Open Database

Information card for entry 2311698

Preview

Coordinates	2311698.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	TW-10-45 1,8-di(iodoethynyl)anthracene, (4,4'-bipyridyl-1-oxide)2
Formula	C38 H24 I2 N4 O2
Calculated formula	C38 H24 I2 N4 O2
SMILES	c12c(cccc1cc1cccc(c1c2)C#C[I][n]1ccc(cc1)c1ccn(=O)cc1)C#C[I][n]1ccc(cc1)c1ccn(=O)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	9.6027 ± 0.0018 Å
b	10.0523 ± 0.0019 Å
c	18.021 ± 0.004 Å
α	85.6 ± 0.005°
β	80.043 ± 0.005°
γ	68.603 ± 0.005°
Cell volume	1595.1 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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.	2311698.cif