Information card for entry 7158292

Structure parameters

• Formula: C16 H26 N6 O9
• Calculated formula: C16 H26 N6 O9
• SMILES: O=C(NCCO)c1nc(C(=O)NCCO)c(nc1C(=O)NCCO)C(=O)NCCO.O
• Title of publication: Hydrophilic and hydrophobic carboxamide pincers as anion hosts.
• Authors of publication: Lohrman, Jessica; Pramanik, Subhamay; Kaur, Sandeep; Telikepalli, Hanumaiah; Day, Victor W.; Bowman-James, Kristin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 39
• Pages of publication: 8516 - 8520
• a: 8.7091 ± 0.0006 Å
• b: 24.6511 ± 0.0016 Å
• c: 9.7352 ± 0.0007 Å
• α: 90°
• β: 94.492 ± 0.003°
• γ: 90°
• Cell volume: 2083.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No