Information card for entry 1550382

Structure parameters

• Formula: C74 H87 Cl4 N7 O6 P2
• Calculated formula: C74 H87 Cl4 N7 O6 P2
• Title of publication: Efficient Hydrogen Bonding Recognition in Water using Aryl-extended Calix[4]pyrrole Receptors
• Authors of publication: Peñuelas-Haro, Guillem; Ballester, Pablo
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 19.6411 ± 0.0004 Å
• b: 19.6411 ± 0.0004 Å
• c: 18.4185 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7105.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 109
• Hermann-Mauguin space group symbol: I 41 m d
• Hall space group symbol: I 4bw -2
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No