Information card for entry 1502289

Structure parameters

• Formula: C15 H10 F2 N2 O5
• Calculated formula: C15 H10 F2 N2 O5
• SMILES: O=C(Nc1cccc(c1F)C(=O)OC)c1c(F)c(N(=O)=O)ccc1
• Title of publication: Planar macrocyclic fluoropentamers as supramolecular organogelators.
• Authors of publication: Ren, Changliang; Xu, Shengyu; Xu, Jun; Chen, Hongyu; Zeng, Huaqiang
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 3840 - 3843
• a: 4.8822 ± 0.0005 Å
• b: 14.1165 ± 0.0015 Å
• c: 10.0699 ± 0.0011 Å
• α: 90°
• β: 93.89 ± 0.002°
• γ: 90°
• Cell volume: 692.41 ± 0.13 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No