Information card for entry 2020988

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 disolvate
• Formula: C30 H38 N6 O10 S4
• Calculated formula: C30 H38 N6 O10 S4
• SMILES: S(=O)(=O)([O-])c1cccc2c1cccc2S(=O)(=O)[O-].S(=O)(C)C.S(=O)(C)C.O=C1NCc2[nH+]c(CNC(=O)NCc3[nH+]c(CN1)ccc3)ccc2
• 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: 8.5763 ± 0.0004 Å
• b: 9.7305 ± 0.0005 Å
• c: 11.4194 ± 0.0005 Å
• α: 111.379 ± 0.001°
• β: 108.656 ± 0.002°
• γ: 93.04 ± 0.002°
• Cell volume: 825.08 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes