Information card for entry 7203760

Structure parameters

• Formula: C29 H16 N4 O5 S
• Calculated formula: C29 H16 N4 O5 S
• SMILES: c1c(cc(c2c3c(cc(cc3C(=O)c12)N(=O)=O)C#N)C#N)N(=O)=O.s1c2c(cccc2c2cccc(c12)C)C
• Title of publication: Ultra-deep desulfurization of transportation fuels via charge-transfer complexes under ambient conditions
• Authors of publication: Sévignon, Marc; Macaud, Mathieu; Favre-Réguillon, Alain; Schulz, Jürgen; Rocault, Muriel; Faure, René; Vrinat, Michel; Lemaire, Marc
• Journal of publication: Green Chemistry
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 413
• a: 7.731 ± 0.0004 Å
• b: 15.143 ± 0.0009 Å
• c: 21.152 ± 0.0014 Å
• α: 90°
• β: 98.189 ± 0.002°
• γ: 90°
• Cell volume: 2451 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1471
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.2079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No