Information card for entry 7707604

Structure parameters

• Common name: [Co(NCS)4](C4H12N)2
• Formula: C12 H24 Co N6 S4
• Calculated formula: C12 H24 Co N6 S4
• SMILES: [Co](N=C=S)(N=C=S)(N=C=S)N=C=S.[N+](C)(C)(C)C.[N+](C)(C)(C)C
• 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: 11.1036 ± 0.0018 Å
• b: 13.2845 ± 0.0018 Å
• c: 24.38 ± 0.004 Å
• α: 95.465 ± 0.005°
• β: 90.187 ± 0.006°
• γ: 114.197 ± 0.005°
• Cell volume: 3261.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No