Information card for entry 7241016

Structure parameters

• Formula: C84 H127 N16 O17 P S
• Calculated formula: C84 H127 N16 O17 P S
• SMILES: P(=O)(O)([O-])[O-].S(=O)(C)C.O=C(NCCN(CCNC(=O)c1ccc(NC(=O)Nc2ccc(N(=O)=O)cc2)cc1)CCNC(=O)c1ccc(NC(=O)Nc2ccc(N(=O)=O)cc2)cc1)c1ccc(NC(=O)Nc2ccc(N(=O)=O)cc2)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.C(#N)C
• 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: 13.8359 ± 0.0011 Å
• b: 18.7145 ± 0.0015 Å
• c: 19.6641 ± 0.0015 Å
• α: 104.991 ± 0.002°
• β: 99.589 ± 0.003°
• γ: 104.672 ± 0.002°
• Cell volume: 4608.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2072
• Residual factor for significantly intense reflections: 0.1055
• Weighted residual factors for significantly intense reflections: 0.2184
• Weighted residual factors for all reflections included in the refinement: 0.268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No