Information card for entry 7150197

Structure parameters

• Common name: imine
• Chemical name: 8(R),13(R),23(S),28(S),38(R),43(R),53(S),58(S)- 7,14,22,29,37,44,52,59,61,62,63,64-dodecaazananocyclo [55.3.1.1^16,20^.1^31,35^.1^46,50^.0^8,13^.0^23,28^.0^38,43^.0^53,58^] -tetrahexaconta- 1(61),2,4,6,14,16(62),17,19,21,29,31(63),32,34,44,46(64),47,49,51,59 -eicosaene
• Formula: C52 H60 N12
• Calculated formula: C52 H60 N12
• SMILES: c12cccc(C=N[C@@H]3[C@@H](N=Cc4nc(ccc4)C=N[C@H]4[C@H](N=Cc5cccc(C=N[C@H]6CCCC[C@@H]6N=Cc6nc(ccc6)C=N[C@@H]6CCCC[C@H]6N=C2)n5)CCCC4)CCCC3)n1
• Title of publication: New 2+2, 3+3 and 4+4 macrocycles derived from 1,2-diaminocyclohexane and 2,6-diformylpyridine.
• Authors of publication: Gregoliński, Janusz; Lisowski, Jerzy; Lis, Tadeusz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 17
• Pages of publication: 3161 - 3166
• a: 15.577 ± 0.004 Å
• b: 30.563 ± 0.009 Å
• c: 5.46 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2599.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1073
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No