Information card for entry 7129847

Structure parameters

• Formula: C118 H100 Al2 Ni2
• Calculated formula: C118 H100 Al2 Ni2
• SMILES: [Ni]12345([Al]6789%10([C]2(=[C]3([C]4(=[C]56c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)[c]2([c]7(C)[c]8([c]9(C)[c]%102C)C)C)[C](#[C]1c1ccccc1)c1ccccc1.[Ni]12345([Al]6789%10([C]3(=[C]2([C]1(=[C]4%10c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[c]1([c]6([c]7([c]8(C)[c]91C)C)C)C)[C](#[C]5c1ccccc1)c1ccccc1.c1ccc(C#Cc2ccccc2)cc1
• Title of publication: A combinatorial coordination-modulated approach to all-hydrocarbon-ligated intermetallic clusters
• Authors of publication: Heiß, Patricia; Hornung, Julius; Gemel, Christian; Fischer, Roland A.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 14.305 ± 0.004 Å
• b: 15.217 ± 0.004 Å
• c: 21.403 ± 0.007 Å
• α: 90°
• β: 105.807 ± 0.011°
• γ: 90°
• Cell volume: 4483 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No