Crystallography Open Database

Information card for entry 4516521

Preview

Structure parameters

Formula	C10 H19 I3 N6 O4
Calculated formula	C10 H19 I3 N6 O4
SMILES	n1(C)c(=O)[nH+]c(cc1)N.n1(C)c(=O)nc(N)cc1.[I-](I)I.O.O
Title of publication	Crystallographic and Computational Study on Cationic Triply Hydrogen-Bonded Nucleobases without Direct Anionic Stabilization
Authors of publication	Vellé, Alba; Cebollada, Andrea; Ruiz, Silvia; Fonseca Guerra, Célia; Sanz Miguel, Pablo J.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	12
Pages of publication	5873
a	10.4825 ± 0.0014 Å
b	18.658 ± 0.002 Å
c	10.1195 ± 0.0013 Å
α	90°
β	95.977 ± 0.002°
γ	90°
Cell volume	1968.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0558
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516521.cif
231358	2019-11-22	cif/ Adding structures of 4516521 via cif-deposit CGI script.	4516521.cif