Information card for entry 4026676

Structure parameters

• Formula: C10 H6 Cl2 N2 O2
• Calculated formula: C10 H6 Cl2 N2 O2
• SMILES: ClCc1nc2c(cc3c(c2)oc(CCl)n3)o1
• 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: 7.458 ± 0.008 Å
• b: 4.364 ± 0.005 Å
• c: 15.876 ± 0.016 Å
• α: 90°
• β: 92.02 ± 0.02°
• γ: 90°
• Cell volume: 516.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0805
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No