Information card for entry 7208501

Structure parameters

• Formula: C44 H34 Cl4 N4 O4
• Calculated formula: C44 H34 Cl4 N4 O4
• Title of publication: Critical role of weak [C‒H⋯O] hydrogen bonds in the assembly of benzo[1,2-d:4,5-d′]bisoxazole cruciforms into supramolecular sheets
• Authors of publication: Lim, Jaebum; Osowska, Karolina; Armitage, Jacob A.; Martin, Benjamin R.; Miljanić, Ognjen Š.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 6152
• a: 9.041 ± 0.0018 Å
• b: 10.56 ± 0.002 Å
• c: 11.85 ± 0.002 Å
• α: 65.99 ± 0.03°
• β: 79.99 ± 0.03°
• γ: 88.69 ± 0.03°
• Cell volume: 1016.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1831
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.2945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No