Information card for entry 4026812

Structure parameters

• Formula: C36 H20 N2 O2
• Calculated formula: C36 H20 N2 O2
• SMILES: c1(c2ccccc2)nc2c(o1)c(c1c(c2C#Cc2ccccc2)oc(c2ccccc2)n1)C#Cc1ccccc1
• Title of publication: Benzobisoxazole Cruciforms: Heterocyclic Fluorophores with Spatially Separated Frontier Molecular Orbitals
• Authors of publication: Jaebum Lim; Thomas A. Albright; Benjamin R. Martin; Ognjen Š. Miljanić
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 10207 - 10219
• a: 40.531 ± 0.003 Å
• b: 40.531 ± 0.003 Å
• c: 4.3751 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6224.3 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.727
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No