Information card for entry 4324061

Structure parameters

• Chemical name: trans-6,13-diammonio-6,13-diethyl-1,8-diaza-4,11-diazoniocyclotetradecane perchlorate dihydrate
• Formula: C14 H42 Cl4 N6 O18
• Calculated formula: C14 H42 Cl4 N6 O18
• Title of publication: The Potentially Hexadentate Isomeric Macrocycles trans- and cis-6,13-Diethyl-1,4,8,11-tetraazacyclotetradecane-6,13-diamine and Their Cobalt(III) Complexes: Unexpected Conformational Behavior
• Authors of publication: Paul V. Bernhardt; Karl A. Byriel; Colin H. L. Kennard; Philip C. Sharpe
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 2045 - 2052
• a: 7.84 ± 0.001 Å
• b: 13.6206 ± 0.0009 Å
• c: 14.246 ± 0.001 Å
• α: 77.141 ± 0.006°
• β: 86.539 ± 0.009°
• γ: 86.465 ± 0.009°
• Cell volume: 1478.6 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0395
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.0933
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes