Information card for entry 7243812

Structure parameters

• Formula: C10 H20 N6 Ni S2
• Calculated formula: C10 H20 N6 Ni S2
• SMILES: [Ni]123([NH]4CC[NH]1CC[NH]2CC[NH]3CC4)(N=C=S)N=C=S
• 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: 22.9171 ± 0.0016 Å
• b: 22.9171 ± 0.0016 Å
• c: 15.2853 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6952.2 ± 0.8 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No