Information card for entry 4507974

Structure parameters

• Chemical name: 2-((4-nitrophenyl)amino)ethyl methanesulfonate
• Formula: C9 H12 N2 O5 S
• Calculated formula: C9 H12 N2 O5 S
• SMILES: S(=O)(=O)(OCCNc1ccc(N(=O)=O)cc1)C
• Title of publication: Crystal Structures and Density Functional Theory Calculations ofo- andp-Nitroaniline Derivatives: Combined Effect of Hydrogen Bonding and Aromatic Interactions on Dimerization Energy
• Authors of publication: Helttunen, Kaisa; Lehtovaara, Lauri; Häkkinen, Hannu; Nissinen, Maija
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3603
• a: 13.1886 ± 0.0002 Å
• b: 10.279 ± 0.0001 Å
• c: 8.3635 ± 0.0001 Å
• α: 90°
• β: 97.17 ± 0.0001°
• γ: 90°
• Cell volume: 1124.94 ± 0.02 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No