Information card for entry 2011125

Structure parameters

• Chemical name: meso-6,13-Diamino-6,13-dimethyl-1,4,8,11- tetraazacyclotetradecane‒2,2'-biphenol (1/2)
• Formula: C36 H50 N6 O4
• Calculated formula: C36 H50 N6 O4
• SMILES: C1CNC[C@@](C[NH2+]CCNC[C@](C[NH2+]1)(N)C)(N)C.Oc1c(cccc1)c1c([O-])cccc1.Oc1c(cccc1)c1c([O-])cccc1
• Title of publication: Chains of fused rings in the hydrogen-bonded structure of <i>meso</i>-6,13-diamino-6,13-dimethyl-1,4,8,11-tetraazacyclotetradecane‒2,2'-biphenol (1/2)
• Authors of publication: Lough, Alan J.; Gregson, Richard M.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 859 - 861
• a: 7.3994 ± 0.0003 Å
• b: 9.9179 ± 0.0004 Å
• c: 11.3987 ± 0.0006 Å
• α: 83.841 ± 0.002°
• β: 82.063 ± 0.002°
• γ: 79.433 ± 0.003°
• Cell volume: 811.56 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.063
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes