Information card for entry 2201608

Structure parameters

• Common name: rac-1,2-bis(1,4-di-tertbutylcyclopentadiene)-1,2-di-tertbutylethane dimer
• Chemical name: rac-3,4-bis(1,4-di-tertbutylcyclopenta-1,3-dien-2-yl)-2,2,5,5-tetramethyl- hexane
• Formula: C36 H62
• Calculated formula: C36 H62
• SMILES: [C@@H]([C@H](C1=C(CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C1=C(CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C.[C@H]([C@@H](C1=C(CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C1=C(CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: New <i>C</i>2-symmetric cyclopentadiene dimer from sodium naphthalenide reduction of 1,3,6-tri-<i>tert</i>-butylfulvene
• Authors of publication: Bragg, Sarah; Johnson, Jane E.B.; Graziano, Gina M.; Balaich, Gary J.; Heimer, Norman E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o1010 - o1012
• a: 16.279 ± 0.001 Å
• b: 10.5194 ± 0.0008 Å
• c: 19.68 ± 0.002 Å
• α: 90°
• β: 96.935 ± 0.001°
• γ: 90°
• Cell volume: 3345.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes