Information card for entry 7243815

Structure parameters

• Formula: C8 H20 Br2 Cu N4
• Calculated formula: C8 H20 Br2 Cu N4
• 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: 9.5813 ± 0.0006 Å
• b: 9.5813 ± 0.0006 Å
• c: 7.5171 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 690.08 ± 0.08 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 129
• Hermann-Mauguin space group symbol: P 4/n m m :2
• Hall space group symbol: -P 4a 2a
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No