Information card for entry 2220975

Structure parameters

• Chemical name: 2,2'-Diamino-4,4'-bi-1,3-thiazolium bis(3-nitrobenzoate)
• Formula: C20 H16 N6 O8 S2
• Calculated formula: C20 H16 N6 O8 S2
• SMILES: c1([nH+]c(N)sc1)c1csc([nH+]1)N.c1(cc(ccc1)N(=O)=O)C(=O)[O-].c1(cc(ccc1)N(=O)=O)C(=O)[O-]
• Title of publication: 2,2'-Diamino-4,4'-bi-1,3-thiazolium bis(3-nitrobenzoate)
• Authors of publication: Liu, Bing-Xin; Yu, Yan-Ping; Lin, Yuan-Yuan; Du, Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o590
• a: 6.567 ± 0.0013 Å
• b: 7.4538 ± 0.0015 Å
• c: 12.301 ± 0.002 Å
• α: 74.747 ± 0.002°
• β: 89.721 ± 0.002°
• γ: 70.483 ± 0.002°
• Cell volume: 545.25 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0759
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes