Information card for entry 2241860

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis[2-((benzyl){[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-dichlorobenzene trisolvate
• Formula: C74 H62 Cl6 N6 O8 S2
• Calculated formula: C74 H62 Cl6 N6 O8 S2
• SMILES: N(S(=O)(=O)c1cccc2c1cccc2N(C)C)(Cc1ccccc1)CCN1C(=O)c2c3c4c(C(=O)N(CCN(S(=O)(=O)c5cccc6c(N(C)C)cccc56)Cc5ccccc5)C(=O)c4cc2)ccc3C1=O.c1(c(cccc1)Cl)Cl.c1(c(cccc1)Cl)Cl.c1(c(cccc1)Cl)Cl
• Title of publication: Crystal structure of <i>N</i>,<i>N</i>'-bis[2-((benzyl){[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)ethyl]naphthalene-1,8:4,5-tetracarboximide 1,2-dichlorobenzene trisolvate
• Authors of publication: Claudio-Catalán, Miguel Ángel; Medrano, Felipe; Tlahuext, Hugo; Godoy-Alcántar, Carolina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1503 - 1508
• a: 12.17737 ± 0.00014 Å
• b: 17.2876 ± 0.0002 Å
• c: 17.8916 ± 0.0002 Å
• α: 110.954 ± 0.0012°
• β: 96.276 ± 0.0011°
• γ: 103.516 ± 0.001°
• Cell volume: 3341.92 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes