Information card for entry 2229436

Structure parameters

• Chemical name: 2,2'-[4,10-Bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7- diyl]diacetate dihydrate
• Formula: C16 H32 N4 O10
• Calculated formula: C16 H32 N4 O10
• SMILES: C1CN(CC[NH+](CCN(CC[NH+]1CC(=O)[O-])CC(=O)O)CC(=O)[O-])CC(=O)O.O.O
• Title of publication: 2,2'-[4,10-Bis(carboxymethyl)-4,10-diaza-1,7-diazoniacyclododecane-1,7-diyl]diacetate dihydrate
• Authors of publication: Szalay, Paul S.; Zeller, Matthias; Hunter, Allen D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o644
• a: 17.183 ± 0.002 Å
• b: 6.5826 ± 0.0009 Å
• c: 17.983 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2034 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes