Information card for entry 2214831

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>,<i>N'</i>,<i>N'</i>-tetrakis(carboxymethyl)ethylenediammonium dichloride trihydrate
• Formula: C10 H24 Cl2 N2 O11
• Calculated formula: C10 H24 Cl2 N2 O11
• SMILES: C(=O)(C[NH+](CC(=O)O)CC[NH+](CC(=O)O)CC(=O)O)O.O.O.[Cl-].O.[Cl-]
• Title of publication: A monoclinic form of <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(carboxymethyl)ethylenediammonium dichloride trihydrate
• Authors of publication: Kaluđerović, Goran N.; Gómez-Ruiz, Santiago; Schmidt, Harry; Steinborn, Dirk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3491 - o3491
• a: 11.6817 ± 0.0004 Å
• b: 5.5845 ± 0.0002 Å
• c: 16.4627 ± 0.0006 Å
• α: 90°
• β: 122.372 ± 0.003°
• γ: 90°
• Cell volume: 907.06 ± 0.06 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes