Information card for entry 2228481

Structure parameters

• Chemical name: 1,1'-(<i>p</i>-Phenylenedimethylidene)diimidazol-3-ium bis{2-[(2-carboxyphenyl)disulfanyl]benzoate} dihydrate
• Formula: C42 H38 N4 O10 S4
• Calculated formula: C42 H38 N4 O10 S4
• SMILES: c1(c(SSc2c(cccc2)C(=O)O)cccc1)C(=O)[O-].[nH]1c[n+](cc1)Cc1ccc(C[n+]2c[nH]cc2)cc1.O.c1(c(cccc1)SSc1c(cccc1)C(=O)O)C(=O)[O-].O
• Title of publication: 1,1'-(<i>p</i>-Phenylenedimethylidene)diimidazol-3-ium bis{2-[(2-carboxyphenyl)disulfanyl]benzoate} dihydrate
• Authors of publication: Liu, Zhengming; Liu, Qiang; Yuan, Limin; Liu, Wenlong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3230
• a: 4.6776 ± 0.0011 Å
• b: 12.201 ± 0.003 Å
• c: 18.85 ± 0.004 Å
• α: 107.985 ± 0.003°
• β: 90.686 ± 0.003°
• γ: 100.634 ± 0.003°
• Cell volume: 1002.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes