Information card for entry 7050011

Structure parameters

• Formula: C36 H60 N8 O8
• Calculated formula: C36 H60 N8 O8
• SMILES: C1(=O)CCN2CCNC(=O)CCN(CCN1)Cc1cccc(CN3CCC(=O)NCCN(Cc4cccc(C2)c4)CCC(=O)NCC3)c1.O.O.O.O
• Title of publication: Synthesis, characterization and X-ray crystal structures of cyclam derivatives. 7. Hydrogen-bond induced allosteric effects and protonation cooperativity in a macrotricyclic bisdioxocyclam receptor
• Authors of publication: Meyer, Michel; Frémond, Laurent; Espinosa, Enrique; Brandès, Stéphane; Yves Vollmer, Guy; Guilard, Roger
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 9
• Pages of publication: 1121
• a: 12.997 ± 0.0002 Å
• b: 18.486 ± 0.0002 Å
• c: 16.127 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3874.71 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No