Information card for entry 2235404

Structure parameters

• Chemical name: Bis(dimethylammonium) 3,3'-dicarboxy-5,5'-(5,7,12,14-tetraoxo-6,13- diazatetracyclo[6.6.2.0^4,16^.0^11,15^]hexadeca-1,3,8,10,15-pentaene- 6,13-diyl)dibenzoate dihydrate
• Formula: C34 H32 N4 O14
• Calculated formula: C34 H32 N4 O14
• Title of publication: Bis(dimethylammonium) 3,3'-dicarboxy-5,5'-(5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.0^4,16^.0^11,15^]hexadeca-1,3,8,10,15-pentaene-6,13-diyl)dibenzoate dihydrate
• Authors of publication: Xu, Lan-Ping; Qin, Lan; Han, Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2174 - o2175
• a: 10.428 ± 0.013 Å
• b: 8.651 ± 0.01 Å
• c: 18.4 ± 0.02 Å
• α: 90°
• β: 91.956 ± 0.016°
• γ: 90°
• Cell volume: 1659 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes