Information card for entry 2020989

Structure parameters

• Chemical name: 4,14-Dioxo-3,5,13,15,21,22-hexaazatricyclo[15.3.1.1^7,11^]docosa-1(21),7(22),8,10,17,19-hexaene-21,22-diium naphthalene-1,5-disulfonate dimethyl sulfoxide monosolvate
• Formula: C28 H32 N6 O9 S3
• Calculated formula: C28 H32 N6 O9 S3
• SMILES: C1(=O)NCc2cccc([nH+]2)CNC(=O)NCc2cccc(CN1)[nH+]2.S(=O)(=O)(c1cccc2c(S(=O)(=O)[O-])cccc12)[O-].S(C)(C)=O
• Title of publication: Temperature-induced pseudopolymorphism of molecular salts from a pyridyl bis-urea macrocycle and naphthalene-1,5-disulfonic acid
• Authors of publication: Som, Bozumeh; Shue, Jessica R.; Smith, Mark D.; Shimizu, Linda S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 1
• Pages of publication: 75 - 81
• a: 8.9076 ± 0.0004 Å
• b: 25.5878 ± 0.0011 Å
• c: 13.6411 ± 0.0006 Å
• α: 90°
• β: 105.644 ± 0.002°
• γ: 90°
• Cell volume: 2994 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes