Information card for entry 7220609

Structure parameters

• Formula: C32 H36 Ni6 S12
• Calculated formula: C32 H36 Ni6 S12
• SMILES: c1c(cccc1)[S]1[Ni]23[S]4CC[S]5[Ni]4([S]4[Ni]56[S](c5ccccc5)[Ni]5([S]7CC[S]8[Ni]91[S]2CC[S]9[Ni]78[S]5c1ccccc1)[S]6CC4)[S]3c1ccccc1
• Title of publication: Penta and hexanuclear nickel tiara-like clusters with two different thiolate bridges
• Authors of publication: Tan, Chunhong; Jin, Meiliang; Zhang, Hao; Hu, Shengmin; Sheng, Tianlu; Wu, Xintao
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 27
• Pages of publication: 5110
• a: 11.621 ± 0.002 Å
• b: 12.8025 ± 0.0018 Å
• c: 14.234 ± 0.002 Å
• α: 90°
• β: 103.641 ± 0.01°
• γ: 90°
• Cell volume: 2058 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No