Crystallography Open Database

Information card for entry 7042141

Preview

Coordinates	7042141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H34 I5 N6 O4
Calculated formula	C14 H26 I5 N6 O4
Title of publication	Iodide and triiodide anion complexes involving anion-π interactions with a tetrazine-based receptor.
Authors of publication	Savastano, Matteo; Bazzicalupi, Carla; García, Celeste; Gellini, Cristina; López de la Torre, María Dolores; Mariani, Palma; Pichierri, Fabio; Bianchi, Antonio; Melguizo, Manuel
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	14
Pages of publication	4518 - 4529
a	14.3403 ± 0.0003 Å
b	14.3161 ± 0.0002 Å
c	13.8619 ± 0.0003 Å
α	90°
β	106.228 ± 0.002°
γ	90°
Cell volume	2732.42 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0928
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1709
Weighted residual factors for all reflections included in the refinement	0.2057
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
196436 (current)	2017-05-06	cif/ Updating files of 7042139, 7042140, 7042141 Original log message: Adding full bibliography for 7042139--7042141.cif.	7042141.cif
192403	2017-02-21	cif/ Adding structures of 7042139, 7042140, 7042141 via cif-deposit CGI script.	7042141.cif