Information card for entry 2014645

Structure parameters

• Chemical name: 28,31,36,39-tetraoxa-9,17,42-pentaaza-1,25- diazoniapentacyclo[23.8.5.1^11,15^.0^3,8^.0^18,23^]nonatriaconta- 3,5,7,9,11,13,15,16,18,20,22-undecane bis(perchlorate)
• Formula: C33 H43 Cl2 N5 O12
• Calculated formula: C33 H43 Cl2 N5 O12
• Title of publication: A Schiff base lateral macrobicycle derived from 4,13-diaza-18-crown-6 in its protonated form
• Authors of publication: Avecilla, Fernando; Esteban, David; Platas-Iglesias, Carlos; Fernández-Martínez, Susana; De Blas, Andres; Rodríguez-Blas, Teresa
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o92 - o94
• a: 9.5092 ± 0.0002 Å
• b: 19.1979 ± 0.0002 Å
• c: 20.6024 ± 0.0005 Å
• α: 90°
• β: 96.88 ± 0.001°
• γ: 90°
• Cell volume: 3734.02 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.2143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes