Information card for entry 4110883

Structure parameters

• Formula: C45 H74 Cl3 N4 P
• Calculated formula: C45 H74 Cl3 N4 P
• SMILES: [Cl-].[nH]1c2ccc1C(c1[nH]c(C(c3[nH]c(C(c4[nH]c(C2(C)C)cc4)(C)C)cc3)(C)C)cc1)(C)C.[P+](CCCC)(CCCC)(CCCC)CCCC.C(Cl)Cl
• Title of publication: Calix[4]pyrrole as a Chloride Anion Receptor: Solvent and Countercation Effects
• Authors of publication: Jonathan L. Sessler; Dustin E. Gross; Won-Seob Cho; Vincent M. Lynch; Franz P. Schmidtchen; Gareth W. Bates; Mark E. Light; Philip A. Gale
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 12281 - 12288
• a: 21.1602 ± 0.0003 Å
• b: 19.9577 ± 0.0003 Å
• c: 10.9419 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4620.86 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No