Information card for entry 7051360

Structure parameters

• Formula: C10 H22 Br2 N4 O2
• Calculated formula: C10 H22 Br2 N4 O2
• SMILES: C1(=O)CC[NH2+]CCNC(=O)CC[NH2+]CCN1.[Br-].[Br-]
• Title of publication: Synthesis, characterization and X-ray crystal structures of cyclam derivatives. Part IV. 1,4,8,11-Tetraazacyclotetradecane-5,12-dione and its diprotonated forms
• Authors of publication: Laurent Frémond; Enrique Espinosa; Michel Meyer; Franck Denat; Roger Guilard; Volker Huch; Michael Veith
• Journal of publication: New J. Chem.
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 959 - 966
• a: 5.2851 ± 0.0002 Å
• b: 8.0718 ± 0.0004 Å
• c: 9.5424 ± 0.0005 Å
• α: 109.126 ± 0.003°
• β: 104.189 ± 0.003°
• γ: 97.989 ± 0.003°
• Cell volume: 362.03 ± 0.03 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No