Information card for entry 4516915

Structure parameters

• Formula: C28 H28 N4 O9 S2
• Calculated formula: C28 H28 N4 O9 S2
• SMILES: S(=O)(=O)(Nc1c2c(N(=O)=O)cc(N(=O)=O)c(NS(=O)(=O)c3ccc(cc3)C)c2ccc1)c1ccc(cc1)C.O1CCCC1
• Title of publication: Synthesis of Salts of 1,2,5,6- and 1,4,5,8-Naphthalenetetramine.
• Authors of publication: Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 6023 - 6030
• a: 9.2281 ± 0.0003 Å
• b: 10.7423 ± 0.0004 Å
• c: 15.1969 ± 0.0005 Å
• α: 81.895 ± 0.002°
• β: 84.293 ± 0.002°
• γ: 76.469 ± 0.002°
• Cell volume: 1446.58 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0416
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No