Information card for entry 7101771

Structure parameters

• Formula: C13 H11 F3 N4 O2
• Calculated formula: C13 H11 F3 N4 O2
• SMILES: c1ccc(c2cc(c3ccc[nH]3)[nH+][nH]2)[nH]1.C(C(=O)[O-])(F)(F)F
• 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: 14.3569 ± 0.001 Å
• b: 15.252 ± 0.0011 Å
• c: 6.0571 ± 0.0004 Å
• α: 90°
• β: 91.18 ± 0.001°
• γ: 90°
• Cell volume: 1326.05 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No