Information card for entry 1548077

Structure parameters

• Formula: C68 H124 As4 Ge6 K3 N6 O18 Ta
• Calculated formula: C68 H124 As4 Ge6 K3 N6 O18 Ta
• SMILES: [Ta]1234[As]5[Ge]67[Ge]4([As]42[Ge]2[As]3[Ge]42)[Ge]26[As]1[Ge]572.[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC8)CC[O]6CC[O]7CC9.[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC8)CC[O]6CC[O]7CC9.[K]1234567[O]8CC[N]19CC[O]2CC[O]3CC[N]4(CC[O]5CC8)CC[O]6CC[O]7CC9.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Understanding of multimetallic cluster growth
• Authors of publication: Stefan Mitzinger; Lies Broeckaert; Werner Massa; Florian Weigend; Stefanie Dehnen
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 10480
• a: 13.7543 ± 0.0002 Å
• b: 28.6077 ± 0.0005 Å
• c: 22.9845 ± 0.0004 Å
• α: 90°
• β: 92.489 ± 0.001°
• γ: 90°
• Cell volume: 9035.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0562
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No