Information card for entry 2013369

Structure parameters

• Chemical name: meso-5,5,7,12,12,14-Hexamethyl-4,11-diaza-1,8-diazoniacyclotetradecane (S)-malate(2-) methanol disolvate
• Formula: C22 H50 N4 O7
• Calculated formula: C22 H50 N4 O7
• Title of publication: <i>meso</i>-5,5,7,12,12,14-Hexamethyl-4,11-diaza-1,8-diazoniacyclotetradecane (<i>S</i>)-malate(2‒) methanol disolvate: a chain of rings generated by two pairs of N—H···O hydrogen bonds
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o329 - o331
• a: 8.6559 ± 0.0009 Å
• b: 9.3275 ± 0.0009 Å
• c: 10.1044 ± 0.0012 Å
• α: 113.379 ± 0.005°
• β: 108.908 ± 0.004°
• γ: 100.345 ± 0.004°
• Cell volume: 662.32 ± 0.13 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.2015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes