Information card for entry 7241018

Structure parameters

• Formula: C52 H57 N13 O14 S2
• Calculated formula: C52 H57 N13 O14 S2
• Title of publication: Selective encapsulation and extraction of hydrogenphosphate by a hydrogen bond donor tripodal receptor
• Authors of publication: Dey, Sandeep Kumar; Kataria, Archana; Pereira, Sybil; Harmalkar, Sarvesh S.; Mhaldar, Shashank; Gobre, Vivekanand V.; Janiak, Christoph
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.4857 ± 0.0004 Å
• b: 17.0599 ± 0.0007 Å
• c: 18.6326 ± 0.0008 Å
• α: 64.282 ± 0.002°
• β: 80.544 ± 0.002°
• γ: 87.541 ± 0.002°
• Cell volume: 2678.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No