Information card for entry 4030075

Structure parameters

• Formula: C78.5 H71 Cl N2 O4 Si2
• Calculated formula: C78.5 H71 Cl N2 O4 Si2
• Title of publication: Donor- and/or Acceptor-Substituted Expanded Radialenes: Theory, Synthesis, and Properties.
• Authors of publication: Ramsaywack, Sharwatie; Karaca, Sila; Gholami, Mojtaba; Murray, Adrian H.; Hampel, Frank; McDonald, Robert; Elmaci, Nuran; Lüthi, Hans Peter; Tykwinski, Rik R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10013
• a: 14.476 ± 0.0004 Å
• b: 15.868 ± 0.0004 Å
• c: 16.718 ± 0.003 Å
• α: 77.232 ± 0.002°
• β: 81.703 ± 0.002°
• γ: 67.463 ± 0.001°
• Cell volume: 3451.7 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1178
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No