Information card for entry 7019427

Structure parameters

• Chemical name: tris-[3,5,7-tri(1,2,4-triazol-4-yl)-1-azaadamantane]- dicadmium(II) Chloride Octacosahydrate
• Formula: C45 H110 Cd2 Cl4 N30 O28
• Calculated formula: C45 H54 Cd2 Cl N30 O3
• 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: 18.5633 ± 0.0017 Å
• b: 18.5633 ± 0.0017 Å
• c: 14.3967 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4296.4 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No