Information card for entry 7102506

Structure parameters

• Formula: C14 H28 Cl2 N4 O
• Calculated formula: C14 H28 Cl2 N4 O
• SMILES: [NH+]12CC[NH+]3C[C@@H](N4CCN(CCC1)[C@@]2(C)[C@]34C)CO.[Cl-].[Cl-].[NH+]12CC[NH+]3C[C@H](N4CCN(CCC1)[C@]2(C)[C@@]34C)CO.[Cl-].[Cl-]
• Title of publication: A powerful route to C-functionalised tetraazamacrocycles.
• Authors of publication: Boschetti, Frédéric; Denat, Franck; Espinosa, Enrique; Lagrange, Jean-Marie; Guilard, Roger
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 5
• Pages of publication: 588 - 589
• a: 8.295 ± 0.001 Å
• b: 15.365 ± 0.001 Å
• c: 12.826 ± 0.001 Å
• α: 90°
• β: 102.37 ± 0.02°
• γ: 90°
• Cell volume: 1596.8 ± 0.3 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No