Information card for entry 7105582

Structure parameters

• Formula: C44 H61 N3 O5
• Calculated formula: C44 H61 N3 O5
• SMILES: [nH]1c(ccc1C(c1[nH]ccc1)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C(c1[nH]ccc1)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C.OC.OC.O
• Title of publication: Colorimetric fluoride sensors based on deprotonation of pyrrole-hemiquinone compounds.
• Authors of publication: Wang, Quanguo; Xie, Yongshu; Ding, Yubin; Li, Xin; Zhu, Weihong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 3669 - 3671
• a: 9.9033 ± 0.0008 Å
• b: 23.558 ± 0.002 Å
• c: 18.9225 ± 0.0017 Å
• α: 90°
• β: 102.366 ± 0.002°
• γ: 90°
• Cell volume: 4312.2 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1572
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No