Information card for entry 2207511

Structure parameters

• Chemical name: 2,2'-Diamino-4,4'-bi-1,3-thiazol-3,3'-diium bis(2,2'-diamino-4,4'-bi-1,3-thiazol-3-ium) tetrakis(2-nitrobenzoate)
• Formula: C46 H38 N16 O16 S6
• Calculated formula: C46 H38 N16 O16 S6
• SMILES: c1(csc([nH+]1)N)c1csc(n1)N.c1(csc([nH+]1)N)c1csc([nH+]1)N.c1(ccccc1N(=O)=O)C(=O)[O-].c1(ccccc1N(=O)=O)C(=O)[O-].c1(csc([nH+]1)N)c1csc(n1)N.c1(c(cccc1)N(=O)=O)C(=O)[O-].c1(ccccc1N(=O)=O)C(=O)[O-]
• Title of publication: 2,2'-Diamino-4,4'-bi-1,3-thiazol-3,3'-diium bis(2,2'-diamino-4,4'-bi-1,3-thiazol-3-ium) tetrakis(2-nitrobenzoate)
• Authors of publication: Bing-Xin Liu; Jian-Yong Yu; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4119 - o4120
• a: 7.6594 ± 0.0011 Å
• b: 13.3257 ± 0.0012 Å
• c: 14.1456 ± 0.0012 Å
• α: 72.716 ± 0.006°
• β: 85.868 ± 0.006°
• γ: 74.749 ± 0.006°
• Cell volume: 1330 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes