Information card for entry 2222367

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>',<i>N</i>''-Tris(2-nitrobenzyl)-2,2',2''- nitrilotriethanaminium trichloride 1.41-hydrate
• Formula: C27 H38.83 Cl3 N7 O7.41
• Calculated formula: C27 H38.828 Cl3 N7 O7.414
• Title of publication: <i>N</i>,<i>N</i>',<i>N</i>''-Tris(2-nitrobenzyl)-2,2',2''-nitrilotriethanaminium trichloride 1.41-hydrate
• Authors of publication: Elizondo, Perla; Bernès, Sylvain; Nájera, Blanca; Góngora, Francisco
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1616 - o1617
• a: 9.131 ± 0.002 Å
• b: 13.009 ± 0.004 Å
• c: 28.071 ± 0.007 Å
• α: 90°
• β: 94.19 ± 0.009°
• γ: 90°
• Cell volume: 3325.5 ± 1.5 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes