Information card for entry 4317766

Structure parameters

• Formula: C60 H90 Cl18 Co3 N Zr6
• Calculated formula: C60 H90 Cl18 Co3 N Zr6
• SMILES: [c]12([c]3([c]4([c]5([c]2([Co]26781345[c]1([c]6([c]7([c]8([c]21C)C)C)C)C)C)C)C)C)C.[c]12([c]3([c]4([c]5([c]1(C)[Co]16782345[c]2([c]7([c]6([c]1([c]82C)C)C)C)C)C)C)C)C.[Cl]1[Zr]234([Cl][Zr]567(Cl)[N]89%103[Zr]3%11([Cl]4)([Cl][Zr]19([Cl]5)([Cl][Zr]8([Cl]6)([Cl][Zr]%10([Cl]7)([Cl]%11)([Cl]2)Cl)([Cl]3)Cl)Cl)Cl)Cl.[c]12([c]3([c]4([c]5([c]1(C)[Co]16782345[c]2([c]7([c]6([c]1([c]82C)C)C)C)C)C)C)C)C
• Title of publication: N-Centered Hexazirconium Chloride Clusters: Excision and Redox Chemistry
• Authors of publication: Xiaobing Xie; Timothy Hughbanks
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1824 - 1830
• a: 13.0883 ± 0.0004 Å
• b: 13.5359 ± 0.0004 Å
• c: 13.735 ± 0.0004 Å
• α: 65.989 ± 0.001°
• β: 66.001 ± 0.001°
• γ: 69.577 ± 0.001°
• Cell volume: 1980.93 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Weighted residual factors for significantly intense reflections: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No