Information card for entry 4500917

Structure parameters

• Common name: L1-2H2O
• Formula: C24 H34 N10 O5
• Calculated formula: C24 H34 N10 O5
• SMILES: O=C(NCCN(CCNC(=O)Nc1cnccc1)CCNC(=O)Nc1cnccc1)Nc1cnccc1.O.O
• Title of publication: Sulfate Separation from Aqueous Alkaline Solutions by Selective Crystallization of Alkali Metal Coordination Capsules
• Authors of publication: Rajbanshi, Arbin; Moyer, Bruce A.; Custelcean, Radu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 2702
• a: 8.4436 ± 0.0005 Å
• b: 12.2377 ± 0.0008 Å
• c: 13.6622 ± 0.0008 Å
• α: 95.355 ± 0.001°
• β: 100.076 ± 0.001°
• γ: 105.052 ± 0.001°
• Cell volume: 1327.89 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No