Information card for entry 2311140

Structure parameters

• Common name: 4,4^1^-(1,2,4-Oxadiazole-3,5-diyl)bis(4,1-phenylene) dibenzoate
• Chemical name: 4-[5-(4-Benzoyloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl benzoate
• Formula: C28 H18 N2 O5
• Calculated formula: C28 H18 N2 O5
• SMILES: o1nc(nc1c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(OC(=O)c2ccccc2)cc1
• Title of publication: 4-[5-(4-Benzoyl-oxyphen-yl)-1,2,4-oxa-diazol-3-yl]phenyl benzoate.
• Authors of publication: Manjunath, B. C.; Madan Kumar, S.; Vinay Kumar, K. S.; Prabhuswamy, M.; Sadashiva, M. P.; Lokanath, N. K.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 4
• Pages of publication: o543
• a: 21.069 ± 0.018 Å
• b: 6.063 ± 0.005 Å
• c: 18.727 ± 0.016 Å
• α: 90°
• β: 107.159 ± 0.013°
• γ: 90°
• Cell volume: 2286 ± 3 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No