Information card for entry 2238150

Structure parameters

• Chemical name: 1,4,10,13-Tetraoxa-7,16-diazoniacyclooctadecane bis(1<i>H</i>-pyrrole-2-carboxylate)
• Formula: C22 H36 N4 O8
• Calculated formula: C22 H36 N4 O8
• SMILES: C1COCCOCC[NH2+]CCOCCOCC[NH2+]1.C(=O)(c1ccc[nH]1)[O-].C(=O)(c1ccc[nH]1)[O-]
• Title of publication: 1,4,10,13-Tetraoxa-7,16-diazoniacyclooctadecane bis(1<i>H</i>-pyrrole-2-carboxylate)
• Authors of publication: Zeng, Fanglei; Yin, Zhenming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1108
• a: 7.8963 ± 0.0019 Å
• b: 9.164 ± 0.002 Å
• c: 9.244 ± 0.002 Å
• α: 73.028 ± 0.004°
• β: 76.547 ± 0.004°
• γ: 77.824 ± 0.004°
• Cell volume: 614.8 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes