Information card for entry 2007981

Structure parameters

• Chemical name: 4,10,16,22-tetra(1-naphthylmethyl)-1,7,13,19-tetraoxa-4,10,16,22- tetraazacyclotetracosano
• Formula: C62 H72 Cl4 N4 O4
• Calculated formula: C62 H72 Cl4 N4 O4
• SMILES: O1CCN(CCOCCN(CCOCCN(CCOCCN(CC1)Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)Cc1cccc2c1cccc2)Cc1cccc2c1cccc2.ClCCl.ClCCl
• Title of publication: Two Macrocyclic Azacrown Ethers
• Authors of publication: Alessandra Forni
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1921 - 1923
• a: 11.369 ± 0.003 Å
• b: 12.175 ± 0.003 Å
• c: 12.268 ± 0.003 Å
• α: 64.42 ± 0.02°
• β: 72.89 ± 0.02°
• γ: 73.37 ± 0.02°
• Cell volume: 1438.7 ± 0.7 ų
• Cell temperature: 245 ± 2 K
• Ambient diffraction temperature: 245 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for all reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.084
• Goodness-of-fit parameter for all reflections: 0.948
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No