Information card for entry 7704774

Structure parameters

• Formula: C42 H84 I14 K2 N4 O14 W6
• Calculated formula: C42 H84 I14 K2 N4 O14 W6
• SMILES: [W]1234567([W]89%10%11%12%13([W]%14%15%16%171([W]1%18%19%202([W]2%2138([W]9%141(I)([I]%16%19)([I]%12%17)([I]%132)[I]%20%21)(I)([I]5%11)[I]6%18)(I)[I]7%15)(I)[I]4%10)I)I.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC9)CC[O]6CC[O]7CC8.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9.O=C(C)C.O=C(C)C
• Title of publication: Energy transfer in supramolecular [Crypt-RE]-[W₆I₁₄] solids.
• Authors of publication: Hummel, Thorsten; Leis, Wolfgang; Eckhardt, Aaron; Ströbele, Markus; Enseling, David; Jüstel, Thomas; Meyer, Hans-Jürgen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 28
• Pages of publication: 9795 - 9803
• a: 16.2061 ± 0.0006 Å
• b: 16.5636 ± 0.0006 Å
• c: 17.6306 ± 0.0006 Å
• α: 72.864 ± 0.002°
• β: 66.933 ± 0.002°
• γ: 68.017 ± 0.001°
• Cell volume: 3976.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No