Information card for entry 7213821

Structure parameters

• Formula: C16 H20 N8 O7 S6 U
• Calculated formula: C16 H10 N8 O7 S6 U
• SMILES: C(=N[U](=O)(=O)(N=C=S)(N=C=S)(N=C=S)[OH2])=S.c1cc(cc[nH+]1)SC#N.O.O.C(#N)Sc1cc[nH+]cc1.O.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: 13.407 ± 0.003 Å
• b: 8.8724 ± 0.0017 Å
• c: 24.9 ± 0.005 Å
• α: 90°
• β: 102.363 ± 0.003°
• γ: 90°
• Cell volume: 2893.2 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0338
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No