Information card for entry 7051361

Structure parameters

• Formula: C10 H22 Cl2 N4 O10
• Calculated formula: C10 H22 Cl2 N4 O10
• 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: 10.27 ± 0.0002 Å
• b: 16.169 ± 0.0004 Å
• c: 10.8995 ± 0.0002 Å
• α: 90°
• β: 106.9 ± 0.001°
• γ: 90°
• Cell volume: 1731.76 ± 0.06 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No