Information card for entry 7206026

Structure parameters

• Common name: tetrabenzylcyclen
• Chemical name: 1,4,7,10-tetrabenzyl-1,4,7,10-tetraazacyclododecane
• Formula: C36 H44 N4
• Calculated formula: C36 H44 N4
• SMILES: C1CN(CCN(CCN(CCN1Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Tetrabenzylcyclen as a receptor for fluoride
• Authors of publication: Gelmboldt, Vladimir O.; Ganin, Eduard V.; Basok, Stepan S.; Kulygina, Ekaterina Yu.; Botoshansky, Mark M.; Kravtsov, Victor Ch.; Fonari, Marina S.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3682
• a: 15.285 ± 0.003 Å
• b: 6.467 ± 0.001 Å
• c: 16.654 ± 0.002 Å
• α: 90°
• β: 110.64 ± 0.03°
• γ: 90°
• Cell volume: 1540.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No