Information card for entry 7248168

Structure parameters

• Formula: C54 H41 Co N16 Nd O15
• Calculated formula: C54 H41 Co N16 Nd O15
• SMILES: [Nd]123456(ON(=[O]1)=O)(ON(=[O]2)=O)([O]=N(=O)O3)([O]=N(=O)O4)(ON(=[O]5)=O)[n]1cccc2ccc3ccc[n]6c3c12.[Co]123([n]4cccc5ccc6ccc[n]1c6c45)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.N#CC.N#CC.N#CC
• Title of publication: Union is strength: π–π stacking interactions are capable of preventing solid-state racemization of tris-chelate complexes
• Authors of publication: Gavrikov, Andrey V.; Ilyukhin, Andrey B.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 1677 - 1682
• a: 12.5118 ± 0.0016 Å
• b: 20.32 ± 0.003 Å
• c: 22.341 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5680 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No