Information card for entry 2005865

Structure parameters

• Chemical name: N,N'-Bis(1-pyrenylmethyl)-1,4,10,13-tetraoxa-7,16-diaza-cyclooctadecane
• Formula: C46 H46 N2 O4
• Calculated formula: C46 H46 N2 O4
• SMILES: C1COCCN(CCOCCOCCN(CCO1)Cc1ccc2c3c1ccc1c3c(cc2)ccc1)Cc1ccc2c3c1ccc1c3c(cc2)ccc1
• Title of publication: <i>N</i>,<i>N</i>'-Bis(1-pyrenylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• Authors of publication: Kubo, K.; Kato, N.; Sakurai, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 132 - 134
• a: 11.503 ± 0.002 Å
• b: 18.218 ± 0.005 Å
• c: 9.305 ± 0.002 Å
• α: 90°
• β: 110.359 ± 0.005°
• γ: 90°
• Cell volume: 1828.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections: 0.1506
• Weighted residual factors for significantly intense reflections: 0.1325
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No