Information card for entry 7027883

Structure parameters

• Formula: C46 H66 N6 O16 S2
• Calculated formula: C46 H54 N6 O16 S2
• Title of publication: Synthesis and characterisation of two new catechol-based iron(III) ion-sequestering agents
• Authors of publication: Bazzicalupi, Carla; Bencini, Andrea; Bianchi, Antonio; Fusi, Vieri; Giorgi, Claudia; Messori, Luigi; Migliorini, Marzia; Paoletti, Piero; Valtancoli, Barbara
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 3
• Pages of publication: 359
• a: 9.991 ± 0.004 Å
• b: 14.7 ± 0.01 Å
• c: 16.99 ± 0.01 Å
• α: 90°
• β: 99.07 ± 0.04°
• γ: 90°
• Cell volume: 2464 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1025
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections: 0.2267
• Weighted residual factors for significantly intense reflections: 0.1861
• Goodness-of-fit parameter for all reflections: 0.967
• Goodness-of-fit parameter for significantly intense reflections: 0.931
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No