Information card for entry 7707599

Structure parameters

• Common name: (C8H20N)2[UO2(NCS)4(H2O)](H2O)
• Formula: C20 H44 N6 O4 S4 U
• Calculated formula: C20 H44 N6 O4 S4 U
• SMILES: [U](=O)(=O)(N=C=S)([OH2])(N=C=S)(N=C=S)N=C=S.CC[N+](CC)(CC)CC.O.CC[N+](CC)(CC)CC
• Title of publication: Bimetallic uranyl/cobalt(II) isothiocyanates: structure, property and spectroscopic analysis of homo- and heterometallic phases.
• Authors of publication: Byrne, Nicole M.; Schofield, Mark H.; Nicholas, Aaron D.; Cahill, Christopher L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 26
• Pages of publication: 9158 - 9172
• a: 30.443 ± 0.003 Å
• b: 7.8475 ± 0.0008 Å
• c: 13.5033 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3226 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No