Information card for entry 2232665

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis(2-aminobenzyl)ethane-1,2-diaminium bis(4-methylbenzenesulfonate)
• Formula: C30 H38 N4 O6 S2
• Calculated formula: C30 H38 N4 O6 S2
• SMILES: c1(ccccc1C[NH2+]CC[NH2+]Cc1c(cccc1)N)N.O=S(=O)([O-])c1ccc(cc1)C.O=S(=O)([O-])c1ccc(cc1)C
• Title of publication: <i>N</i>,<i>N</i>'-Bis(2-aminobenzyl)ethane-1,2-diaminium bis(4-methylbenzenesulfonate)
• Authors of publication: Garza Rodríguez, Luis Ángel; Bernès, Sylvain; Elizondo Martínez, Perla; Nájera Martínez, Blanca; Rodríguez de Luna, Sara L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3235 - o3236
• a: 5.753 ± 0.002 Å
• b: 9.512 ± 0.003 Å
• c: 14.493 ± 0.005 Å
• α: 101.4 ± 0.02°
• β: 100.06 ± 0.03°
• γ: 97.8 ± 0.03°
• Cell volume: 753.5 ± 0.5 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Cell measurement pressure: 101 ± 2 kPa
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes