Information card for entry 7243814

Structure parameters

• Formula: C10 H20 Cu N6 S2
• Calculated formula: C10 H20 Cu N6 S2
• SMILES: [Cu]123(SC#N)[NH]4CC[NH]1CC[NH]2CC[NH]3CC4.[Cu]123([NH]4CC[NH]1CC[NH]2CC[NH]3CC4)N=C=S.[S-]C#N.[S-]C#N
• Title of publication: Structurally characterised new twisted conformer for cyclen, controlled by metal ion complexation as seen in NiII and CuII complexes with halides and pseudohalides
• Authors of publication: Verma, Abhineet; Bhuvanesh, Nattamai; Reibenspies, Joseph; Tayade, Sakharam B.; Kumbhar, Avinash S.; Bretosh, Kateryna; Sutter, Jean-Pascal; Sunkari, Sailaja S.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 119 - 131
• a: 12.8292 ± 0.0009 Å
• b: 13.3387 ± 0.001 Å
• c: 18.2848 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3129 ± 0.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1357
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No