Information card for entry 7051359

Structure parameters

• Formula: C10 H24 N4 O4
• Calculated formula: C10 H22 N4 O4
• SMILES: C1(=O)CCNCCNC(=O)CCNCCN1.O.O
• 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: 7.559 ± 0.002 Å
• b: 4.997 ± 0.002 Å
• c: 10.293 ± 0.002 Å
• α: 116.96 ± 0.03°
• β: 91.55 ± 0.03°
• γ: 100.31 ± 0.03°
• Cell volume: 338.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No