Information card for entry 7102513

Structure parameters

• Formula: C66 H149 Ni5 S6 Si5
• Calculated formula: C66 H149 Ni5 S6 Si5
• SMILES: [Ni]1234[Ni]56([Ni]78([Ni]9%10([Ni]1([S]9[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([S]3[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[S]468%10)[S]7[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[S]5[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[S]2[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C.CCCCCC
• Title of publication: First row wheels, [((t)Bu(3)SiS)MX](12)(M = Co, X = Cl; M = Ni, X = Br), are common amongst both simpler and more complex aggregates.
• Authors of publication: Sydora, Orson L; Wolczanski, Peter T; Lobkovsky, Emil B; Rumberger, Evan; Hendrickson, David N
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 6
• Pages of publication: 650 - 651
• a: 14.193 ± 0.008 Å
• b: 16.493 ± 0.01 Å
• c: 36.54 ± 0.02 Å
• α: 90°
• β: 98.564 ± 0.011°
• γ: 90°
• Cell volume: 8459 ± 9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.171
• Residual factor for significantly intense reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.2432
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No