Information card for entry 1556354

Structure parameters

• Formula: C64 H78 I K2 N4 Nd O16
• Calculated formula: C64 H78 I K2 N4 Nd O16
• SMILES: c12ccccc1C=[N]1c3ccccc3[NH]3[C@@H]4c5ccccc5O[Nd]56713(O2)[N](=Cc1c(cccc1)O6)c1ccccc1[NH]5[C@@H]4c1ccccc1O7.[I-].[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.c12ccccc1C=[N]1c3ccccc3[NH]3[C@H]4c5ccccc5O[Nd]56713(O2)[N](=Cc1c(cccc1)O6)c1ccccc1[NH]5[C@H]4c1ccccc1O7.[I-].[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: Multielectron redox chemistry of lanthanide Schiff-base complexes
• Authors of publication: Camp, Clément; Guidal, Valentin; Biswas, Biplab; Pécaut, Jacques; Dubois, Lionel; Mazzanti, Marinella
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 2433
• a: 14.0578 ± 0.0005 Å
• b: 12.1559 ± 0.0004 Å
• c: 19.078 ± 0.0007 Å
• α: 90°
• β: 89.466 ± 0.004°
• γ: 90°
• Cell volume: 3260 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No