Information card for entry 2202179

Structure parameters

• Chemical name: Bis-N,N'-(3-hydroxyphenyl)-1,4,5,8-naphthalenetetracarboxylic diimide
• Formula: C30 H26 N2 O8 S2
• Calculated formula: C30 H26 N2 O8 S2
• SMILES: Oc1cccc(c1)N1C(=O)c2ccc3c4c2c(C1=O)ccc4C(=O)N(C3=O)c1cccc(c1)O.CS(=O)C.CS(=O)C
• Title of publication: <i>N,N</i>'-Bis(3-hydroxyphenyl)-1,8:4,5-naphthalenetetracarboximide dimethyl sulfoxide disolvate
• Authors of publication: Fallon, Gary D.; Lee, Marcia A-P.; Langford, Steven J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o328 - o329
• a: 14.1659 ± 0.0002 Å
• b: 7.9501 ± 0.0001 Å
• c: 12.3307 ± 0.0002 Å
• α: 90°
• β: 100.85 ± 0.001°
• γ: 90°
• Cell volume: 1363.86 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.063
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes