Information card for entry 4026813

Structure parameters

• Formula: C40 H30 N4 O2
• Calculated formula: C40 H30 N4 O2
• SMILES: c1cccc(c1)c1nc2c(c(C#Cc3ccc(N(C)C)cc3)c3c(c2C#Cc2ccc(N(C)C)cc2)oc(c2ccccc2)n3)o1
• 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: 16.3473 ± 0.0014 Å
• b: 8.9927 ± 0.0008 Å
• c: 23.966 ± 0.002 Å
• α: 90°
• β: 94.853 ± 0.002°
• γ: 90°
• Cell volume: 3510.5 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1963
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No