Information card for entry 7106514

Structure parameters

• Formula: C34 H46 Ca Cl2 N6 O12
• Calculated formula: C34 H46 Ca Cl2 N6 O12
• Title of publication: Ca2±induced Folding of a Chiral Ditopic Receptor Based on a Pybox Ligand and Enhancement of Anion Recognition
• Authors of publication: Masaki Yamamura; Junya Miyake; Yuki Imamura; Tatsuya Nabeshima
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6801
• a: 17.061 ± 0.006 Å
• b: 11.823 ± 0.004 Å
• c: 21.703 ± 0.007 Å
• α: 90°
• β: 109.419 ± 0.004°
• γ: 90°
• Cell volume: 4129 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No