Crystallography Open Database

Information card for entry 2311489

Preview

Coordinates	2311489.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,3,6,8-Tetraazatricyclo[4.4.1.1^3,8^]dodecane‒4-iodophenol (1/2)
Formula	C20 H26 I2 N4 O2
Calculated formula	C20 H26 I2 N4 O2
Title of publication	Crystal structure of the co-crystalline adduct 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1<sup>3,8</sup>]dodecane (TATD)-4-iodo-phenol (1/2): supra-molecular assembly mediated by halogen and hydrogen bonding.
Authors of publication	Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1692 - 1695
a	20.8869 ± 0.0016 Å
b	22.4197 ± 0.0013 Å
c	9.6352 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4512 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
245925 (current)	2019-12-25	cif/ Adding structures of 2311489 via cif-deposit CGI script.	2311489.cif