Information card for entry 4026677

Structure parameters

• Formula: C24 H26 N2 O2 Si2
• Calculated formula: C24 H26 N2 O2 Si2
• SMILES: c12oc(C#C[Si](C)(C)C)nc2cc2c(c1)nc(C#C[Si](C)(C)C)o2.c1ccccc1
• Title of publication: Tuning the Optical and Electronic Properties of 4,8-Disubstituted Benzobisoxazoles via Alkyne Substitution
• Authors of publication: Brian C. Tlach; Aimée L. Tomlinson; Achala Bhuwalka; Malika Jeffries-EL
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8670 - 8681
• a: 6.252 ± 0.004 Å
• b: 9.238 ± 0.006 Å
• c: 11.558 ± 0.009 Å
• α: 71.503 ± 0.016°
• β: 74.739 ± 0.016°
• γ: 82.347 ± 0.017°
• Cell volume: 609.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0914
• Weighted residual factors for significantly intense reflections: 0.2511
• Weighted residual factors for all reflections included in the refinement: 0.2706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No