Information card for entry 4026814

Structure parameters

• Formula: C39 H30 Cl2 N6 O2
• Calculated formula: C39 H30 Cl2 N6 O2
• 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: 20.44 ± 0.004 Å
• b: 5.8011 ± 0.0011 Å
• c: 30.416 ± 0.006 Å
• α: 90°
• β: 108.933 ± 0.005°
• γ: 90°
• Cell volume: 3411.4 ± 1.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.2044
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No