Information card for entry 4028755

Structure parameters

• Formula: C58 H72 F12 N4 O4 Sb2
• Calculated formula: C58 H72 F12 N4 O4 Sb2
• SMILES: c1ccccc1CN1c2ccc(N(CCCN(Cc3ccccc3)c3ccc(cc3)N(Cc3ccccc3)CCC1)Cc1ccccc1)cc2.[F-][Sb](F)(F)(F)(F)F.O=C(C)C.O=C(C)C.[F-][Sb](F)(F)(F)(F)F.O=C(C)C.O=C(C)C
• Title of publication: Oxidation Products of Doubly Trimethylene-Bridged Tetrabenzyl p-Phenylenediamine Paracyclophane
• Authors of publication: Almaz S. Jalilov; Lu Han; Stephen F. Nelsen; Ilia A. Guzei
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11373 - 11381
• a: 10.6821 ± 0.0003 Å
• b: 11.5613 ± 0.0003 Å
• c: 12.1911 ± 0.0003 Å
• α: 81.645 ± 0.0011°
• β: 83.7998 ± 0.0012°
• γ: 79.6147 ± 0.0011°
• Cell volume: 1460.02 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0174
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No