Information card for entry 1508130

Structure parameters

• Formula: C70 H98 Si
• Calculated formula: C64 H84 Si
• SMILES: [Si](C#CC#CC#CC#CC#CC#CC(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C(C)C)(C(C)C)C(C)C
• Title of publication: Synthesis of polyynes to model the sp-carbon allotrope carbyne.
• Authors of publication: Chalifoux, Wesley A.; Tykwinski, Rik R.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 967 - 971
• a: 10.2575 ± 0.0007 Å
• b: 14.6634 ± 0.0011 Å
• c: 21.9595 ± 0.0016 Å
• α: 76.52 ± 0.001°
• β: 89.555 ± 0.001°
• γ: 86.272 ± 0.001°
• Cell volume: 3205 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No