Information card for entry 7243816

Structure parameters

• Formula: C8 H20 Cu N10
• Calculated formula: C8 H20 Cu N10
• SMILES: [Cu]123([NH]4CC[NH]1CC[NH]2CC[NH]3CC4)N=N#N.[N-]=N#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: 8.3568 ± 0.0004 Å
• b: 14.4655 ± 0.0007 Å
• c: 11.2207 ± 0.0005 Å
• α: 90°
• β: 92.8489 ± 0.0012°
• γ: 90°
• Cell volume: 1354.74 ± 0.11 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No