Information card for entry 7220610

Structure parameters

• Formula: C36 H44 Ni6 S12
• Calculated formula: C36 H44 Ni6 S12
• SMILES: C1CC[S]2[Ni]34[S](c5ccccc5)[Ni]52[S]1[Ni]12[S]5CCC[S]2[Ni]2([S]1c1ccccc1)[S](c1ccccc1)[Ni]15[S]6CCC[S]3[Ni]6([S]4c3ccccc3)[S]1CCC[S]25
• 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: 11.997 ± 0.007 Å
• b: 14.36 ± 0.009 Å
• c: 26.228 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4518 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No