Information card for entry 2223505

Structure parameters

• Chemical name: 4,11-Diaza-1,8-diazoniacyclotetradecane bis(pyridine-2-carboxylate) dihydrate
• Formula: C22 H38 N6 O6
• Calculated formula: C22 H38 N6 O6
• SMILES: c1cccc(C(=O)[O-])n1.C1CNCC[NH2+]CCCNCC[NH2+]C1.O.c1cccc(C(=O)[O-])n1.O
• Title of publication: 4,11-Diaza-1,8-diazoniacyclotetradecane bis(pyridine-2-carboxylate) dihydrate
• Authors of publication: Kim, Nam-Ho; Ha, Kwang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2504
• a: 10.2746 ± 0.0008 Å
• b: 12.0551 ± 0.0009 Å
• c: 10.3244 ± 0.0008 Å
• α: 90°
• β: 93.104 ± 0.002°
• γ: 90°
• Cell volume: 1276.92 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1397
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes