Information card for entry 4317767

Structure parameters

• Formula: C36 H86 Cl18 N7 Zr6
• Calculated formula: C36 H86 Cl18 N7 Zr6
• SMILES: C([N+](CC)(CC)CC)C.C([N+](CC)(CC)CC)C.CC#N.Cl[Zr]1234[Cl][Zr]567([N]89%101[Zr]1%11([Cl][Zr]9([Cl]5)([Cl][Zr]%10(Cl)([Cl]3)([Cl]1)[Cl][Zr]8([Cl]2)([Cl]6)(Cl)[Cl]%11)(Cl)[Cl]4)(Cl)[Cl]7)Cl.C([N+](CC)(CC)CC)C.C([N+](CC)(CC)CC)C.C(#N)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: 12.2508 ± 0.0006 Å
• b: 12.5219 ± 0.0006 Å
• c: 12.9996 ± 0.0006 Å
• α: 118.606 ± 0.001°
• β: 93.528 ± 0.001°
• γ: 105.204 ± 0.001°
• Cell volume: 1647.76 ± 0.14 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No