Information card for entry 4029146

Structure parameters

• Formula: C28 H44 Br2 N4 O3
• Calculated formula: C28 H44 Br2 N4 O3
• SMILES: C1[C@H](CN2CC[N+]3(CCCN4CC[N+]1([C@H]2[C@H]34)Cc1ccccc1)Cc1ccccc1)CCO.[Br-].[Br-].O.O
• Title of publication: Full Control of the Regiospecific N-Functionalization of C-Functionalized Cyclam Bisaminal Derivatives and Application to the Synthesis of their TETA, TE2A, and CB-TE2A Analogues.
• Authors of publication: Camus, Nathalie; Halime, Zakaria; Le Bris, Nathalie; Bernard, Hélène; Platas-Iglesias, Carlos; Tripier, Raphaël
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 5
• Pages of publication: 1885 - 1899
• a: 8.5713 ± 0.0006 Å
• b: 16.2981 ± 0.0009 Å
• c: 10.6625 ± 0.0008 Å
• α: 90°
• β: 104.402 ± 0.008°
• γ: 90°
• Cell volume: 1442.7 ± 0.18 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No