Information card for entry 2212175

Structure parameters

• Chemical name: N,N,N',N'-Tetrakis(carboxymethyl)-2,2'-(ethylenedioxy)dianilinium dichloride dihydrate
• Formula: C22 H30 Cl2 N2 O12
• Calculated formula: C22 H30 Cl2 N2 O12
• SMILES: C(Oc1ccccc1[NH+](CC(=O)O)CC(=O)O)COc1ccccc1[NH+](CC(=O)O)CC(=O)O.O.[Cl-].O.[Cl-]
• Title of publication: <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(carboxymethyl)-2,2'-(ethylenedioxy)dianilinium dichloride dihydrate
• Authors of publication: John W. Raynor; Maksymilian Chruszcz; Wladek Minor
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o754 - o756
• a: 10.358 ± 0.001 Å
• b: 6.183 ± 0.001 Å
• c: 20.726 ± 0.001 Å
• α: 90°
• β: 92.48 ± 0.01°
• γ: 90°
• Cell volume: 1326.1 ± 0.3 ų
• Cell temperature: 119 ± 2 K
• Ambient diffraction temperature: 119 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes