Information card for entry 2200019

Structure parameters

• Formula: C54 H56 N4
• Calculated formula: C54 H56 N4
• SMILES: C1CN(CCN(CCCN(CCN(C1)Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)Cc1cccc2c1cccc2
• Title of publication: <i>N,N</i>',<i>N</i>'',<i>N</i>'''-Tetrakis(1-naphthylmethyl)-1,4,8,11-tetraazacyclotetradecane
• Authors of publication: Kubo, Kanji; Yamamoto, Emi; Sakurai, Tadamitsu; Mori, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o1 - o3
• a: 11.609 ± 0.005 Å
• b: 18.907 ± 0.005 Å
• c: 9.878 ± 0.005 Å
• α: 90°
• β: 95.462 ± 0.005°
• γ: 90°
• Cell volume: 2158.3 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.29
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes