Information card for entry 7110868

Structure parameters

• Formula: C36 H25 Cl Si
• Calculated formula: C36 H25 Cl Si
• SMILES: [Si]1(Cl)(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C#Cc1ccccc1
• Title of publication: Synthesis and structural characterization of a silacycloheptadiene
• Authors of publication: Sohn, Honglae; Woo, Hee-Gweon; Powell, Douglas R.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 8
• Pages of publication: 697
• a: 9.1677 ± 0.0003 Å
• b: 16.5631 ± 0.0004 Å
• c: 18.6634 ± 0.0006 Å
• α: 90°
• β: 101.333 ± 0.002°
• γ: 90°
• Cell volume: 2778.7 ± 0.15 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.1059
• Weighted residual factors for significantly intense reflections: 0.097
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No