Information card for entry 7213819

Structure parameters

• Formula: C14 H14 I2 N6 O4 S4 U
• Calculated formula: C14 H10 I2 N6 O4 S4 U
• SMILES: C(=N[U](N=C=S)(N=C=S)(N=C=S)(=O)(=O)[OH2])=S.c1cc(cc[nH+]1)I.c1cc(cc[nH+]1)I.O
• Title of publication: The exploration of supramolecular interactions stemming from the [UO2(NCS)4(H2O)]2− tecton and substituted pyridinium cations
• Authors of publication: Surbella III, Robert G.; Cahill, Christopher L.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 2352
• a: 6.6151 ± 0.0018 Å
• b: 14.993 ± 0.004 Å
• c: 25.896 ± 0.007 Å
• α: 90°
• β: 91.068 ± 0.004°
• γ: 90°
• Cell volume: 2567.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No