Information card for entry 7101773

Structure parameters

• Formula: C13 H7 F7 N4 O2
• Calculated formula: C13 H7 F7 N4 O2
• SMILES: Fc1c[nH]c(c1F)c1[nH][nH+]c(c1)c1[nH]cc(F)c1F.FC(F)(F)C(=O)[O-]
• Title of publication: Di-pyrrolyl-pyrazoles: anion receptors in protonated form and efficient building blocks for organized structures.
• Authors of publication: Maeda, Hiromitsu; Ito, Yoshihiro; Kusunose, Yukio; Nakanishi, Takashi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 11
• Pages of publication: 1136 - 1138
• a: 7.2 ± 0.004 Å
• b: 24.567 ± 0.011 Å
• c: 8.844 ± 0.003 Å
• α: 90°
• β: 111.441 ± 0.019°
• γ: 90°
• Cell volume: 1456.1 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No