Information card for entry 2012910

Structure parameters

• Chemical name: meso-5,7,7,12,14,14-hexamethyl-4,11-diaza-1,8-diazoniacyclotetradecane bis(3-carboxy-5-nitrobenzoate)
• Formula: C32 H46 N6 O12
• Calculated formula: C32 H46 N6 O12
• Title of publication: The salt-type 1:2 adduct of <i>meso</i>-5,5,7,12,12,14-hexa-<i>C</i>-methyl-1,4,8,11-tetraazacyclotetradecane (tet-a) and 5-nitroisophthalic acid forms a hydrogen-bonded sheet structure containing two configurational isomers of [(tet-a)H~2~]^2+^
• Authors of publication: MacLean, Elizabeth J.; Teat, Simon J.; Farrell, Dorcas M. M.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o470 - o473
• a: 8.5183 ± 0.0006 Å
• b: 10.2278 ± 0.0008 Å
• c: 11.3272 ± 0.0009 Å
• α: 66.635 ± 0.001°
• β: 71.387 ± 0.001°
• γ: 82.976 ± 0.001°
• Cell volume: 858.54 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.6867 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes