Information card for entry 2242996

Structure parameters

• Chemical name: 5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]
• Formula: C31 H30 N2 O6 S2
• Calculated formula: C31 H30 N2 O6 S2
• Title of publication: 5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]: crystal structure and DFT calculations
• Authors of publication: Duangthongyou, Tanwawan; Rattanakam, Ramida; Chainok, Kittipong; Suramitr, Songwut; Tuntulani, Thawatchai; Wannalerse, Boontana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 1079 - 1083
• a: 15.5072 ± 0.0006 Å
• b: 12.3504 ± 0.0005 Å
• c: 16.3017 ± 0.0005 Å
• α: 90°
• β: 114.868 ± 0.001°
• γ: 90°
• Cell volume: 2832.62 ± 0.18 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes