Information card for entry 7213817

Structure parameters

• Formula: C14 H12 Cl2 N6 O3 S4 U
• Calculated formula: C14 H12 Cl2 N6 O3 S4 U
• SMILES: C(=N[U](N=C=S)(=O)([OH2])(N=C=S)(N=C=S)=O)=S.Clc1cc[nH+]cc1.c1cc(cc[nH+]1)Cl
• 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: 13.466 ± 0.005 Å
• b: 9.033 ± 0.003 Å
• c: 18.952 ± 0.007 Å
• α: 90°
• β: 95.102 ± 0.005°
• γ: 90°
• Cell volume: 2296.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No