Information card for entry 7213820

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)(=O)(=O)([OH2])(N=C=S)N=C=S)=S.c1cc(cc[nH+]1)I.O.c1cc(cc[nH+]1)I
• 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: 6.7452 ± 0.0004 Å
• b: 15.1032 ± 0.0008 Å
• c: 25.9377 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2642.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No