Information card for entry 2311476

Structure parameters

• Chemical name: (1<i>R</i>,5<i>S</i>)-<i>endo</i>-(8-Methyl-8-azoniabicyclo[3.2.1]oct-\ 3-yl)ammonium aquatrichloridonitratocopper(II)
• Formula: C8 H20 Cl3 Cu N3 O4
• Calculated formula: C8 H20 Cl3 Cu N3 O4
• SMILES: [C@H]12C[C@@H](C[C@H](CC1)[NH+]2C)[NH3+].[Cu](Cl)(Cl)(Cl)(ON(=O)=O)[OH2]
• Title of publication: Crystal structure of (1<i>R</i>,5<i>S</i>)-<i>endo</i>-(8-methyl-8-azoniabi-cyclo-[3.2.1]oct-3-yl)ammonium aqua-tri-chlorido-nitratocopper(II).
• Authors of publication: Britvin, Sergey N.; Rumyantsev, Andrey M.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1712 - 1715
• a: 6.2464 ± 0.0003 Å
• b: 13.5674 ± 0.0006 Å
• c: 17.4584 ± 0.0008 Å
• α: 90°
• β: 100.128 ± 0.001°
• γ: 90°
• Cell volume: 1456.5 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0189
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No