Information card for entry 1518123

Structure parameters

• Formula: C96 H108 Ni6 S12
• Calculated formula: C96 H108 Ni6 S12
• SMILES: [Ni]12345[Ni]67([Ni]89([Ni]%10%11([Ni]%12%13([Ni]1([S]%12CCc1ccccc1)([S]%13CCc1ccccc1)([S]3CCc1ccccc1)[S]4CCc1ccccc1)([S]%10CCc1ccccc1)[S]%11CCc1ccccc1)([S]8CCc1ccccc1)[S]9CCc1ccccc1)([S]6CCc1ccccc1)[S]7CCc1ccccc1)([S]2CCc1ccccc1)[S]5CCc1ccccc1
• Title of publication: Reduction-resistant and reduction-catalytic double-crown nickel nanoclusters.
• Authors of publication: Zhu, Min; Zhou, Shiming; Yao, Chuanhao; Liao, Lingwen; Wu, Zhikun
• Journal of publication: Nanoscale
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 14195 - 14199
• a: 11.3662 ± 0.0002 Å
• b: 12.5415 ± 0.0003 Å
• c: 32.7762 ± 0.0008 Å
• α: 90°
• β: 91.676 ± 0.002°
• γ: 90°
• Cell volume: 4670.22 ± 0.18 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.1052
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2378
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No