Information card for entry 7111181

Structure parameters

• Formula: C23 H34 Br Cl9 N4
• Calculated formula: C23 H34 Br Cl9 N4
• SMILES: [Br-].[N+]12(CCN3CCCN4CCN(CCC1)[C@]2([C@H]34)C)Cc1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Br-].[N+]12(CCN3CCCN4CCN(CCC1)[C@@]2([C@@H]34)C)Cc1ccccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: An organic template approach for the synthesis of selectively functionalised tetraazacycloalkanes
• Authors of publication: Boschetti, Frédéric; Denat, Franck; Espinosa, Enrique; Guilard, Roger
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 4
• Pages of publication: 312
• a: 10.428 ± 0.0002 Å
• b: 28.267 ± 0.0007 Å
• c: 11.696 ± 0.0004 Å
• α: 90°
• β: 110.544 ± 0.001°
• γ: 90°
• Cell volume: 3228.35 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1746
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No