Information card for entry 7241017

Structure parameters

• Formula: C27 H33 N7 O4
• Calculated formula: C27 H33 N7 O4
• SMILES: O=C(NCCN(CCNC(=O)c1ccc(N)cc1)CCNC(=O)c1ccc(N)cc1)c1ccc(N)cc1.O
• 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: 10.3677 ± 0.0003 Å
• b: 11.6016 ± 0.0003 Å
• c: 23.4291 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2818.1 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1756
• Weighted residual factors for all reflections included in the refinement: 0.2078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No