Information card for entry 4344465

Structure parameters

• Formula: C20 H30 Al3 Cl12 N10 Nd
• Calculated formula: C20 H30 Al3 Cl12 N10 Nd
• SMILES: [Nd]([N]#CC)([N]#CC)([N]#CC)([N]#CC)([N]#CC)([N]#CC)([N]#CC)([N]#CC)[N]#CC.[Al](Cl)(Cl)(Cl)[Cl-].[Al](Cl)(Cl)(Cl)[Cl-].[Al](Cl)(Cl)(Cl)[Cl-].N#CC
• Title of publication: Early-Lanthanide(III) Acetonitrile-Solvento Adducts with Iodide and Noncoordinating Anions.
• Authors of publication: Brown, Jessie L.; Davis, Benjamin L.; Scott, Brian L.; Gaunt, Andrew J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 11958 - 11968
• a: 13.0031 ± 0.0009 Å
• b: 13.1543 ± 0.0009 Å
• c: 14.0996 ± 0.001 Å
• α: 90°
• β: 108.512 ± 0.001°
• γ: 90°
• Cell volume: 2286.9 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No