Information card for entry 4516521

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 ų
• 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 Fobs: No