Information card for entry 4075291

Structure parameters

• Formula: C80 H124 Na4 O2 Zr4
• Calculated formula: C80 H124 Na4 O2 Zr4
• SMILES: [c]123[cH]4[c]5(C(C)(C)C)[cH]6[cH]1[ZrH]17893456([cH]3[cH]1[cH]8[cH]9[c]73C(C)(C)C)[c]13[cH]4[c]5(C(C)(C)C)[cH]6[cH]1[ZrH]178923456[cH]2[cH]1[cH]7[cH]8[c]92C(C)(C)C.[Na+].[Na+].O(CC)CC
• Title of publication: A Self-Assembled Organometallic Sphere: [{(t-BuC5H4)(t-BuC5H3)Zr(μ-H)Na}2]4
• Authors of publication: Wang, Yuzhong; Quillian, Brandon; Wei, Pingrong; Wannere, Chaitanya S.; Schleyer, Paul v. R.; Robinson, Gregory H.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 3286
• a: 33.464 ± 0.012 Å
• b: 13.172 ± 0.005 Å
• c: 19.356 ± 0.007 Å
• α: 90°
• β: 108.274 ± 0.006°
• γ: 90°
• Cell volume: 8102 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1989
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No