Information card for entry 4075292

Structure parameters

• Formula: C158 H224 Na8 Zr8
• Calculated formula: C158 H208 Na8 Zr8
• SMILES: [c]134[cH]5[c]6(C(C)(C)C)[cH]7[cH]1[ZrH]189%103567([cH]2[cH]1[cH]8[cH]9[c]%102C(C)(C)C)[c]35[cH]6[c]7(C(C)(C)C)[cH]%11[cH]3[ZrH]3%12%13%144567%11[cH]2[cH]3[c]%12(C(C)(C)C)[cH]%14[cH]%132.[Na+].[Na+].c1c(cccc1C)C
• 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: 30.6848 ± 0.0012 Å
• b: 30.6848 ± 0.0012 Å
• c: 33.474 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 31518 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No