Crystallography Open Database

Information card for entry 7042139

Preview

Coordinates	7042139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H28 I2 N6 O3
Calculated formula	C14 H26 I2 N6 O3
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	7.7303 ± 0.0006 Å
b	7.7864 ± 0.0006 Å
c	22.0222 ± 0.0019 Å
α	86.949 ± 0.007°
β	87.158 ± 0.007°
γ	60.575 ± 0.008°
Cell volume	1152.49 ± 0.18 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0864
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	7042139.cif
192403	2017-02-21	cif/ Adding structures of 7042139, 7042140, 7042141 via cif-deposit CGI script.	7042139.cif