Information card for entry 7052852

Structure parameters

• Formula: C28 H44 N2 Se Si2
• Calculated formula: C28 H44 N2 Se Si2
• SMILES: [se]1nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2n1
• Title of publication: Photophysical property trends for a homologous series of bis-ethynyl-substituted benzochalcogendiazoles
• Authors of publication: Coombs, Benjamin A.; Lindner, Benjamin D.; Edkins, Robert M.; Rominger, Frank; Beeby, Andrew; Bunz, Uwe H. F.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 550
• a: 14.751 ± 0.003 Å
• b: 14.938 ± 0.003 Å
• c: 15.035 ± 0.003 Å
• α: 90°
• β: 105.604 ± 0.005°
• γ: 90°
• Cell volume: 3190.9 ± 1.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No