Information card for entry 4085435

Structure parameters

• Formula: C48 H94 Fe N6 Na2 Zn2
• Calculated formula: C48 H94 Fe N6 Na2 Zn2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]8[cH]6[cH]72)[Zn](C(C)(C)C)[N]1(C(CCCC1(C)C)(C)C)[Na]1[N](CC[N]1(C)C)(C)C)[Zn](C(C)(C)C)[N]1(C(C)(C)CCCC1(C)C)[Na]1[N](C)(C)CC[N]1(C)C
• Title of publication: Structurally Defined Zincated and Aluminated Complexes of Ferrocene Made by Alkali-Metal Synergistic Syntheses
• Authors of publication: Clegg, William; Crosbie, Elaine; Dale-Black, Sophie H.; Hevia, Eva; Honeyman, Gordon W.; Kennedy, Alan R.; Mulvey, Robert E.; Ramsay, Donna L.; Robertson, Stuart D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2580
• a: 13.4467 ± 0.0013 Å
• b: 30.62 ± 0.003 Å
• c: 13.45 ± 0.003 Å
• α: 90°
• β: 94.393 ± 0.017°
• γ: 90°
• Cell volume: 5521.6 ± 1.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1354
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No