Information card for entry 7051849

Structure parameters

• Formula: C45.5 H45.5 Cl10.5 N2 O8 S2
• Calculated formula: C45.5 H45.5 Cl10.5 N2 O8 S2
• Title of publication: Synthesis of “calixarene-like” N,N-ditosyldiaza[3.3](1,4)naphthalenophanes
• Authors of publication: Tran, Huu-Anh; Collins, Julie; Georghiou, Paris E.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 1175
• a: 12.9568 ± 0.0011 Å
• b: 14.4422 ± 0.0014 Å
• c: 15.5453 ± 0.0012 Å
• α: 92.45 ± 0.002°
• β: 103.069 ± 0.001°
• γ: 112.024 ± 0.002°
• Cell volume: 2600.5 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No