Information card for entry 7205280

Structure parameters

• Formula: C26 H25 F3 N4 O11
• Calculated formula: C26 H25 F3 N4 O11
• SMILES: C(COc1ccc(cc1)N(=O)=O)[NH+](CCOc1ccc(cc1)N(=O)=O)CCOc1ccc(cc1)N(=O)=O.C(C(=O)[O-])(F)(F)F
• Title of publication: A subtle interplay of C‒H hydrogen bonds in complexation of anions of varied dimensionality by a nitro functionalized tripodal podand
• Authors of publication: Dey, Sandeep Kumar; Ojha, Bimlesh; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 269
• a: 6.834 ± 0.0009 Å
• b: 12.5542 ± 0.0011 Å
• c: 16.8656 ± 0.0018 Å
• α: 99.533 ± 0.005°
• β: 94.301 ± 0.006°
• γ: 99.636 ± 0.007°
• Cell volume: 1399 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.17
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No