Information card for entry 4112946

Structure parameters

• Formula: C58 H118 Fe Mg4 N8 Na4
• Calculated formula: C58 H118 Fe Mg4 N8 Na4
• SMILES: [Fe]123456789[cH]%10[cH]1[c]4([cH]3[cH]2%10)[Na]1[N]([Mg][N]([Na][N]([Mg][N]([Na]([N]([Mg][N]([Na][N]([Mg][N]1(C(C)C)C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)[c]19[cH]6[cH]5[cH]7[cH]81)(C(C)C)C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: A Homologous Series of Regioselectively Tetradeprotonated Group 8 Metallocenes: New Inverse Crown Ring Compounds Synthesized via a Mixed Sodium-Magnesium Tris(diisopropylamide) Synergic Base
• Authors of publication: Prokopis C. Andrikopoulos; David R. Armstrong; William Clegg; Carly J. Gilfillan; Eva Hevia; Alan R. Kennedy; Robert E. Mulvey; Charles T. O'Hara; John A. Parkinson; Duncan M. Tooke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 11612 - 11620
• a: 16.107 ± 0.0007 Å
• b: 15.2446 ± 0.0006 Å
• c: 16.2557 ± 0.0007 Å
• α: 90°
• β: 118.082 ± 0.001°
• γ: 90°
• Cell volume: 3521.6 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No