Information card for entry 7202738

Structure parameters

• Common name: N-methyl-4-(2-(9-methyl carbazol-3-yl)vinyl)pyridinium 2- methyl-5-nitro benzenesulfonate
• Chemical name: N-methyl-4-[2-(9-methyl carbazol-3-yl)vinyl]pyridinium 2-methyl-5-nitro benzenesulfonate
• Formula: C28 H25 N3 O5 S
• Calculated formula: C28 H25 N3 O5 S
• SMILES: S(=O)(=O)([O-])c1c(C)ccc(N(=O)=O)c1.[n+]1(ccc(cc1)/C=C/c1cc2c3ccccc3n(C)c2cc1)C
• Title of publication: From supermolecular sheet to helix by breaking molecular symmetry: the case of 4-[2-(carbazol-3-yl)vinyl] pyridium tosylate
• Authors of publication: Gu, Jie; Chen, Wei-Qiang; Wada, Tatsuo; Hashizume, Daisuke; Duan, Xuan-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 541
• a: 14.569 ± 0.004 Å
• b: 25.121 ± 0.007 Å
• c: 6.7399 ± 0.0019 Å
• α: 90°
• β: 96.743 ± 0.005°
• γ: 90°
• Cell volume: 2449.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1072
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No