Information card for entry 7019426

Structure parameters

• Chemical name: bis-[3,5,7-tri(1,2,4-triazol-4-yl)-1-azaadamantane]-triaqua- dicopper(II) Sulfate Heptahydrate
• Formula: C30 H56 Cu2 N20 O18 S2
• Calculated formula: C30 H56 Cu2 N20 O18 S2
• Title of publication: 1,2,4-Triazole functionalized adamantanes: a new library of polydentate tectons for designing structures of coordination polymers.
• Authors of publication: Senchyk, Ganna A.; Lysenko, Andrey B.; Boldog, Ishtvan; Rusanov, Eduard B.; Chernega, Alexander N.; Krautscheid, Harald; Domasevitch, Konstantin V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 28
• Pages of publication: 8675 - 8689
• a: 21.8567 ± 0.0015 Å
• b: 11.5525 ± 0.0009 Å
• c: 21.4604 ± 0.0014 Å
• α: 90°
• β: 117.611 ± 0.004°
• γ: 90°
• Cell volume: 4801.6 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No